tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine

C146H183BrCl2F12I2N16O23 — CID 157309082

IUPACtert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine
SMILESCC(C)(C)OC(=O)NCCCn1cc(Br)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCc1cc(OC(F)(F)F)ccc1I.CN(Cc1cc(OC(F)(F)F)ccc1-c1cn(CCCNC(=O)OC(C)(C)C)c2ccc(C=O)cc12)C(=O)OC(C)(C)C.CN(Cc1cc(OC(F)(F)F)ccc1-c1cn(CCCNC(=O)OC(C)(C)C)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12)C(=O)OC(C)(C)C.CN(Cc1cc(OC(F)(F)F)ccc1I)C(=O)OC(C)(C)C.Cc1cn(CCCNC(=O)OC(C)(C)C)c2ccc(C=O)cc12.Clc1ccccc1CN1CCNCC1
InChIInChI=1S/C42H53ClF3N5O5.C31H38F3N3O6.C18H24N2O3.C17H21BrN2O3.C14H17F3INO3.C13H15F3INO3.C11H15ClN2/c1-40(2,3)55-38(52)47-17-10-18-51-28-35(33-15-14-32(54-42(44,45)46)24-31(33)26-48(7)39(53)56-41(4,5)6)34-23-29(13-16-37(34)51)25-49-19-21-50(22-20-49)27-30-11-8-9-12-36(30)43;1-29(2,3)42-27(39)35-13-8-14-37-18-25(24-15-20(19-38)9-12-26(24)37)23-11-10-22(41-31(32,33)34)16-21(23)17-36(7)28(40)43-30(4,5)6;1-13-11-20(16-7-6-14(12-21)10-15(13)16)9-5-8-19-17(22)23-18(2,3)4;1-17(2,3)23-16(22)19-7-4-8-20-10-14(18)13-9-12(11-21)5-6-15(13)20;1-13(2,3)22-12(20)19(4)8-9-7-10(5-6-11(9)18)21-14(15,16)17;1-12(2,3)21-11(19)18-7-8-6-9(4-5-10(8)17)20-13(14,15)16;12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14/h8-9,11-16,23-24,28H,10,17-22,25-27H2,1-7H3,(H,47,52);9-12,15-16,18-19H,8,13-14,17H2,1-7H3,(H,35,39);6-7,10-12H,5,8-9H2,1-4H3,(H,19,22);5-6,9-11H,4,7-8H2,1-3H3,(H,19,22);5-7H,8H2,1-4H3;4-6H,7H2,1-3H3,(H,18,19);1-4,13H,5-9H2
InChIKeyBCVDVLGISTWUGF-UHFFFAOYSA-N
MW3162.75 g/mol
LogP35.09
Rot. Bonds39

About tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine

tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine (PubChem CID 157309082) has the molecular formula C146H183BrCl2F12I2N16O23 and a molecular weight of 3162.75 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine
PubChem CID157309082
Molecular FormulaC146H183BrCl2F12I2N16O23
Molecular Weight3162.75 g/mol
Exact Mass3159.01
IUPAC Nametert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine
SMILESCC(C)(C)OC(=O)NCCCn1cc(Br)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCc1cc(OC(F)(F)F)ccc1I.CN(Cc1cc(OC(F)(F)F)ccc1-c1cn(CCCNC(=O)OC(C)(C)C)c2ccc(C=O)cc12)C(=O)OC(C)(C)C.CN(Cc1cc(OC(F)(F)F)ccc1-c1cn(CCCNC(=O)OC(C)(C)C)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12)C(=O)OC(C)(C)C.CN(Cc1cc(OC(F)(F)F)ccc1I)C(=O)OC(C)(C)C.Cc1cn(CCCNC(=O)OC(C)(C)C)c2ccc(C=O)cc12.Clc1ccccc1CN1CCNCC1
InChIInChI=1S/C42H53ClF3N5O5.C31H38F3N3O6.C18H24N2O3.C17H21BrN2O3.C14H17F3INO3.C13H15F3INO3.C11H15ClN2/c1-40(2,3)55-38(52)47-17-10-18-51-28-35(33-15-14-32(54-42(44,45)46)24-31(33)26-48(7)39(53)56-41(4,5)6)34-23-29(13-16-37(34)51)25-49-19-21-50(22-20-49)27-30-11-8-9-12-36(30)43;1-29(2,3)42-27(39)35-13-8-14-37-18-25(24-15-20(19-38)9-12-26(24)37)23-11-10-22(41-31(32,33)34)16-21(23)17-36(7)28(40)43-30(4,5)6;1-13-11-20(16-7-6-14(12-21)10-15(13)16)9-5-8-19-17(22)23-18(2,3)4;1-17(2,3)23-16(22)19-7-4-8-20-10-14(18)13-9-12(11-21)5-6-15(13)20;1-13(2,3)22-12(20)19(4)8-9-7-10(5-6-11(9)18)21-14(15,16)17;1-12(2,3)21-11(19)18-7-8-6-9(4-5-10(8)17)20-13(14,15)16;12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14/h8-9,11-16,23-24,28H,10,17-22,25-27H2,1-7H3,(H,47,52);9-12,15-16,18-19H,8,13-14,17H2,1-7H3,(H,35,39);6-7,10-12H,5,8-9H2,1-4H3,(H,19,22);5-6,9-11H,4,7-8H2,1-3H3,(H,19,22);5-7H,8H2,1-4H3;4-6H,7H2,1-3H3,(H,18,19);1-4,13H,5-9H2
InChIKeyBCVDVLGISTWUGF-UHFFFAOYSA-N
XLogP35.09
TPSA409.87 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds39
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003162.75
LogP ≤ 535.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine with MolForge

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Related Compounds

tert-butyl N-[3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decane;3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane
CID 157135114
[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
CID 157484389
CID 157617837
CID 157617837
tert-butyl N-[(1R,3S)-3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentyl]carbamate;cis-(1R,3S)-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine
CID 157694743
Tert-butyl 4-[5-[[4-[(2-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]piperidine-1-carboxylate;4-[(2-chlorophenyl)methyl]piperidine;5-[[4-[(2-chlorophenyl)methyl]piperidin-1-yl]methyl]-1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]indole
CID 158200764
1-[2-[1-(3-Aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorophenyl]ethanone;4-[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]butan-2-one;3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]indol-1-yl]propan-1-amine;3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-propyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;3-[3-[2-ethyl-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxy-5-methylphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;3-[3-[2-ethyl-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methylphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 158222180
tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine
CID 158781979
lithium;tert-butyl N-(3-bromopropyl)carbamate;1-[(2-chlorophenyl)methyl]piperazine;methyl 3-bromo-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-5-carboxylate;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-[4-(trifluoromethoxy)phenyl]indole-5-carboxylate;1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;hydroxide;hydrate
CID 159210402
Tert-butyl 4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethoxy)phenyl]indol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[5-formyl-3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethoxy)phenyl]indol-1-yl]piperidine-1-carboxylate;1-[(2-chlorophenyl)methyl]piperazine;[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-cyclohexylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;methane
CID 159623283
CID 159799843
CID 159799843
tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 160241673
tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine
CID 160671346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine?
The IUPAC name of tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine (CID 157309082) is tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine.
What is the SMILES notation for tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine?
The canonical SMILES for tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine is CC(C)(C)OC(=O)NCCCn1cc(Br)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCc1cc(OC(F)(F)F)ccc1I.CN(Cc1cc(OC(F)(F)F)ccc1-c1cn(CCCNC(=O)OC(C)(C)C)c2ccc(C=O)cc12)C(=O)OC(C)(C)C.CN(Cc1cc(OC(F)(F)F)ccc1-c1cn(CCCNC(=O)OC(C)(C)C)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12)C(=O)OC(C)(C)C.CN(Cc1cc(OC(F)(F)F)ccc1I)C(=O)OC(C)(C)C.Cc1cn(CCCNC(=O)OC(C)(C)C)c2ccc(C=O)cc12.Clc1ccccc1CN1CCNCC1.
What is the InChIKey of tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine?
The InChIKey is BCVDVLGISTWUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53ClF3N5O5.C31H38F3N3O6.C18H24N2O3.C17H21BrN2O3.C14H17F3INO3.C13H15F3INO3.C11H15ClN2/c1-40(2,3)55-38(52)47-17-10-18-51-28-35(33-15-14-32(54-42(44,45)46)24-31(33)26-48(7)39(53)56-41(4,5)6)34-23-29(13-16-37(34)51)25-49-19-21-50(22-20-49)27-30-11-8-9-12-36(30)43;1-29(2,3)42-27(39)35-13-8-14-37-18-25(24-15-20(19-38)9-12-26(24)37)23-11-10-22(41-31(32,33)34)16-21(23)17-36(7)28(40)43-30(4,5)6;1-13-11-20(16-7-6-14(12-21)10-15(13)16)9-5-8-19-17(22)23-18(2,3)4;1-17(2,3)23-16(22)19-7-4-8-20-10-14(18)13-9-12(11-21)5-6-15(13)20;1-13(2,3)22-12(20)19(4)8-9-7-10(5-6-11(9)18)21-14(15,16)17;1-12(2,3)21-11(19)18-7-8-6-9(4-5-10(8)17)20-13(14,15)16;12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14/h8-9,11-16,23-24,28H,10,17-22,25-27H2,1-7H3,(H,47,52);9-12,15-16,18-19H,8,13-14,17H2,1-7H3,(H,35,39);6-7,10-12H,5,8-9H2,1-4H3,(H,19,22);5-6,9-11H,4,7-8H2,1-3H3,(H,19,22);5-7H,8H2,1-4H3;4-6H,7H2,1-3H3,(H,18,19);1-4,13H,5-9H2.
What are the key properties of tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine?
tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine has a molecular weight of 3162.75 g/mol, XLogP of 35.09, 39 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine is sourced from PubChem (CID 157309082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).