2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride

C325H126ClF21IN15O15P2 — CID 158489744

IUPAC2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1cn(-c2ccc3n(c2=O)CCN(Cc2c4n(c5ccc(C(F)(F)F)cc25)CCOC4)C3=O)cn1.Cc1cn(C2=CC=C(C(=O)O)C(N)C2=O)cn1.Cl.FC(F)(F)c1ccc2[nH]ccc2c1.FC(F)(F)c1ccc2c(c1)cc1n2CCOC1.NCCO.Nc1ccc(C(F)(F)F)cc1I.O=C=O.O=Cc1c2n(c3ccc(C(F)(F)F)cc13)CCOC2.OCCCc1c2n(c3ccc(C(F)(F)F)cc13)CCOC2.OCc1cc2cc(C(F)(F)F)ccc2[nH]1.PP
InChIInChI=1S/C39H4.C38H2.C37H4.C36H6.C35H4.C34H2.C25H22F3N5O3.C15H16F3NO2.C13H10F3NO2.C12H10F3NO.C11H11N3O3.C10H8F3NO.C9H6F3N.C7H5F3IN.C2H7NO.CO2.CH4.ClH.H4P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-15-11-31(14-29-15)20-4-5-21-23(34)30(6-7-33(21)24(20)35)12-18-17-10-16(25(26,27)28)2-3-19(17)32-8-9-36-13-22(18)32;16-15(17,18)10-3-4-13-12(8-10)11(2-1-6-20)14-9-21-7-5-19(13)14;14-13(15,16)8-1-2-11-9(5-8)10(6-18)12-7-19-4-3-17(11)12;13-12(14,15)9-1-2-11-8(5-9)6-10-7-17-4-3-16(10)11;1-6-4-14(5-13-6)8-3-2-7(11(16)17)9(12)10(8)15;11-10(12,13)7-1-2-9-6(3-7)4-8(5-15)14-9;10-9(11,12)7-1-2-8-6(5-7)3-4-13-8;8-7(9,10)4-1-2-6(12)5(11)3-4;3-1-2-4;2-1-3;;;1-2/h1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;2-5,10-11,14H,6-9,12-13H2,1H3;3-4,8,20H,1-2,5-7,9H2;1-2,5-6H,3-4,7H2;1-2,5-6H,3-4,7H2;2-5,9H,12H2,1H3,(H,16,17);1-4,14-15H,5H2;1-5,13H;1-3H,12H2;4H,1-3H2;;1H4;1H;1-2H2
InChIKeyPRSLWQGRYCIBQN-UHFFFAOYSA-N
MW5103.94 g/mol
LogP25.38
Rot. Bonds11

About 2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride

2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride (PubChem CID 158489744) has the molecular formula C325H126ClF21IN15O15P2 and a molecular weight of 5103.94 g/mol. Its IUPAC name is 2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride
PubChem CID158489744
Molecular FormulaC325H126ClF21IN15O15P2
Molecular Weight5103.94 g/mol
Exact Mass5099.74
IUPAC Name2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1cn(-c2ccc3n(c2=O)CCN(Cc2c4n(c5ccc(C(F)(F)F)cc25)CCOC4)C3=O)cn1.Cc1cn(C2=CC=C(C(=O)O)C(N)C2=O)cn1.Cl.FC(F)(F)c1ccc2[nH]ccc2c1.FC(F)(F)c1ccc2c(c1)cc1n2CCOC1.NCCO.Nc1ccc(C(F)(F)F)cc1I.O=C=O.O=Cc1c2n(c3ccc(C(F)(F)F)cc13)CCOC2.OCCCc1c2n(c3ccc(C(F)(F)F)cc13)CCOC2.OCc1cc2cc(C(F)(F)F)ccc2[nH]1.PP
InChIInChI=1S/C39H4.C38H2.C37H4.C36H6.C35H4.C34H2.C25H22F3N5O3.C15H16F3NO2.C13H10F3NO2.C12H10F3NO.C11H11N3O3.C10H8F3NO.C9H6F3N.C7H5F3IN.C2H7NO.CO2.CH4.ClH.H4P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-15-11-31(14-29-15)20-4-5-21-23(34)30(6-7-33(21)24(20)35)12-18-17-10-16(25(26,27)28)2-3-19(17)32-8-9-36-13-22(18)32;16-15(17,18)10-3-4-13-12(8-10)11(2-1-6-20)14-9-21-7-5-19(13)14;14-13(15,16)8-1-2-11-9(5-8)10(6-18)12-7-19-4-3-17(11)12;13-12(14,15)9-1-2-11-8(5-9)6-10-7-17-4-3-16(10)11;1-6-4-14(5-13-6)8-3-2-7(11(16)17)9(12)10(8)15;11-10(12,13)7-1-2-9-6(3-7)4-8(5-15)14-9;10-9(11,12)7-1-2-8-6(5-7)3-4-13-8;8-7(9,10)4-1-2-6(12)5(11)3-4;3-1-2-4;2-1-3;;;1-2/h1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;2-5,10-11,14H,6-9,12-13H2,1H3;3-4,8,20H,1-2,5-7,9H2;1-2,5-6H,3-4,7H2;1-2,5-6H,3-4,7H2;2-5,9H,12H2,1H3,(H,16,17);1-4,14-15H,5H2;1-5,13H;1-3H,12H2;4H,1-3H2;;1H4;1H;1-2H2
InChIKeyPRSLWQGRYCIBQN-UHFFFAOYSA-N
XLogP25.38
TPSA410.50 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds11
Heavy Atoms380
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005103.94
LogP ≤ 525.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Analyze 2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride?
The IUPAC name of 2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride (CID 158489744) is 2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride.
What is the SMILES notation for 2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride?
The canonical SMILES for 2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1cn(-c2ccc3n(c2=O)CCN(Cc2c4n(c5ccc(C(F)(F)F)cc25)CCOC4)C3=O)cn1.Cc1cn(C2=CC=C(C(=O)O)C(N)C2=O)cn1.Cl.FC(F)(F)c1ccc2[nH]ccc2c1.FC(F)(F)c1ccc2c(c1)cc1n2CCOC1.NCCO.Nc1ccc(C(F)(F)F)cc1I.O=C=O.O=Cc1c2n(c3ccc(C(F)(F)F)cc13)CCOC2.OCCCc1c2n(c3ccc(C(F)(F)F)cc13)CCOC2.OCc1cc2cc(C(F)(F)F)ccc2[nH]1.PP.
What is the InChIKey of 2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride?
The InChIKey is PRSLWQGRYCIBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H4.C38H2.C37H4.C36H6.C35H4.C34H2.C25H22F3N5O3.C15H16F3NO2.C13H10F3NO2.C12H10F3NO.C11H11N3O3.C10H8F3NO.C9H6F3N.C7H5F3IN.C2H7NO.CO2.CH4.ClH.H4P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-15-11-31(14-29-15)20-4-5-21-23(34)30(6-7-33(21)24(20)35)12-18-17-10-16(25(26,27)28)2-3-19(17)32-8-9-36-13-22(18)32;16-15(17,18)10-3-4-13-12(8-10)11(2-1-6-20)14-9-21-7-5-19(13)14;14-13(15,16)8-1-2-11-9(5-8)10(6-18)12-7-19-4-3-17(11)12;13-12(14,15)9-1-2-11-8(5-9)6-10-7-17-4-3-16(10)11;1-6-4-14(5-13-6)8-3-2-7(11(16)17)9(12)10(8)15;11-10(12,13)7-1-2-9-6(3-7)4-8(5-15)14-9;10-9(11,12)7-1-2-8-6(5-7)3-4-13-8;8-7(9,10)4-1-2-6(12)5(11)3-4;3-1-2-4;2-1-3;;;1-2/h1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;2-5,10-11,14H,6-9,12-13H2,1H3;3-4,8,20H,1-2,5-7,9H2;1-2,5-6H,3-4,7H2;1-2,5-6H,3-4,7H2;2-5,9H,12H2,1H3,(H,16,17);1-4,14-15H,5H2;1-5,13H;1-3H,12H2;4H,1-3H2;;1H4;1H;1-2H2.
What are the key properties of 2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride?
2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride has a molecular weight of 5103.94 g/mol, XLogP of 25.38, 11 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;6-amino-4-(4-methylimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid;carbon dioxide;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;2-iodo-4-(trifluoromethyl)aniline;methane;7-(4-methylimidazol-1-yl)-2-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphanylphosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;3-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl]propan-1-ol;5-(trifluoromethyl)-1H-indole;[5-(trifluoromethyl)-1H-indol-2-yl]methanol;hydrochloride is sourced from PubChem (CID 158489744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).