2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen

C184H218F12N14O48S — CID 157472067

IUPAC2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen
SMILESCC(C)(C(=O)OCc1ccccc1)c1cc2cc([N+](=O)[O-])c(F)cc2[nH]1.CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.CC1(C)OC[C@@H](COC(=O)C(C)(C)c2cc3cc([N+](=O)[O-])c(F)cc3n2C[C@@H]2COC(C)(C)O2)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)C(=O)OCc3ccccc3)cc3cc([N+](=O)[O-])c(F)cc32)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)CO)cc3cc(N)c(F)cc32)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)CO)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc32)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)CO)cc3cc([N+](=O)[O-])c(F)cc32)O1.CCO.Cc1ccc(S(=O)(=O)O[C@@H]2COC(C)(C)O2)cc1.O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C29H31F3N2O6.C26H28F2N2O6.C25H27FN2O6.C24H31FN2O8.C19H17FN2O4.C18H23FN2O5.C18H25FN2O3.C12H16O5S.C11H8F2O4.C2H6O.3H2/c1-26(2,15-35)24-10-16-9-20(19(30)12-21(16)34(24)13-18-14-37-27(3,4)38-18)33-25(36)28(7-8-28)17-5-6-22-23(11-17)40-29(31,32)39-22;1-24(2,14-32)22-10-15-9-17(4-5-19(15)30(22)12-18(33)13-31)29-23(34)25(7-8-25)16-3-6-20-21(11-16)36-26(27,28)35-20;1-24(2,23(29)32-14-16-8-6-5-7-9-16)22-11-17-10-21(28(30)31)19(26)12-20(17)27(22)13-18-15-33-25(3,4)34-18;1-22(2,21(28)31-11-16-13-33-24(5,6)35-16)20-8-14-7-19(27(29)30)17(25)9-18(14)26(20)10-15-12-32-23(3,4)34-15;1-19(2,18(23)26-11-12-6-4-3-5-7-12)17-9-13-8-16(22(24)25)14(20)10-15(13)21-17;1-17(2,10-22)16-6-11-5-15(21(23)24)13(19)7-14(11)20(16)8-12-9-25-18(3,4)26-12;1-17(2,10-22)16-6-11-5-14(20)13(19)7-15(11)21(16)8-12-9-23-18(3,4)24-12;1-9-4-6-10(7-5-9)18(13,14)17-11-8-15-12(2,3)16-11;12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15;1-2-3;;;/h5-6,9-12,18,35H,7-8,13-15H2,1-4H3,(H,33,36);3-6,9-11,18,31-33H,7-8,12-14H2,1-2H3,(H,29,34);5-12,18H,13-15H2,1-4H3;7-9,15-16H,10-13H2,1-6H3;3-10,21H,11H2,1-2H3;5-7,12,22H,8-10H2,1-4H3;5-7,12,22H,8-10,20H2,1-4H3;4-7,11H,8H2,1-3H3;1-2,5H,3-4H2,(H,14,15);3H,2H2,1H3;3*1H/t3*18-;15-,16-;;2*12-;11-;;;;;/m1111.111...../s1
InChIKeyBVDPFRZOFWFTIS-VVMOEIAGSA-N
MW3653.86 g/mol
LogP31.92
Rot. Bonds48

About 2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen

2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen (PubChem CID 157472067) has the molecular formula C184H218F12N14O48S and a molecular weight of 3653.86 g/mol. Its IUPAC name is 2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen.

Molecular Properties

Compound Name2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen
PubChem CID157472067
Molecular FormulaC184H218F12N14O48S
Molecular Weight3653.86 g/mol
Exact Mass3651.46
IUPAC Name2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen
SMILESCC(C)(C(=O)OCc1ccccc1)c1cc2cc([N+](=O)[O-])c(F)cc2[nH]1.CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.CC1(C)OC[C@@H](COC(=O)C(C)(C)c2cc3cc([N+](=O)[O-])c(F)cc3n2C[C@@H]2COC(C)(C)O2)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)C(=O)OCc3ccccc3)cc3cc([N+](=O)[O-])c(F)cc32)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)CO)cc3cc(N)c(F)cc32)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)CO)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc32)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)CO)cc3cc([N+](=O)[O-])c(F)cc32)O1.CCO.Cc1ccc(S(=O)(=O)O[C@@H]2COC(C)(C)O2)cc1.O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C29H31F3N2O6.C26H28F2N2O6.C25H27FN2O6.C24H31FN2O8.C19H17FN2O4.C18H23FN2O5.C18H25FN2O3.C12H16O5S.C11H8F2O4.C2H6O.3H2/c1-26(2,15-35)24-10-16-9-20(19(30)12-21(16)34(24)13-18-14-37-27(3,4)38-18)33-25(36)28(7-8-28)17-5-6-22-23(11-17)40-29(31,32)39-22;1-24(2,14-32)22-10-15-9-17(4-5-19(15)30(22)12-18(33)13-31)29-23(34)25(7-8-25)16-3-6-20-21(11-16)36-26(27,28)35-20;1-24(2,23(29)32-14-16-8-6-5-7-9-16)22-11-17-10-21(28(30)31)19(26)12-20(17)27(22)13-18-15-33-25(3,4)34-18;1-22(2,21(28)31-11-16-13-33-24(5,6)35-16)20-8-14-7-19(27(29)30)17(25)9-18(14)26(20)10-15-12-32-23(3,4)34-15;1-19(2,18(23)26-11-12-6-4-3-5-7-12)17-9-13-8-16(22(24)25)14(20)10-15(13)21-17;1-17(2,10-22)16-6-11-5-15(21(23)24)13(19)7-14(11)20(16)8-12-9-25-18(3,4)26-12;1-17(2,10-22)16-6-11-5-14(20)13(19)7-15(11)21(16)8-12-9-23-18(3,4)24-12;1-9-4-6-10(7-5-9)18(13,14)17-11-8-15-12(2,3)16-11;12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15;1-2-3;;;/h5-6,9-12,18,35H,7-8,13-15H2,1-4H3,(H,33,36);3-6,9-11,18,31-33H,7-8,12-14H2,1-2H3,(H,29,34);5-12,18H,13-15H2,1-4H3;7-9,15-16H,10-13H2,1-6H3;3-10,21H,11H2,1-2H3;5-7,12,22H,8-10H2,1-4H3;5-7,12,22H,8-10,20H2,1-4H3;4-7,11H,8H2,1-3H3;1-2,5H,3-4H2,(H,14,15);3H,2H2,1H3;3*1H/t3*18-;15-,16-;;2*12-;11-;;;;;/m1111.111...../s1
InChIKeyBVDPFRZOFWFTIS-VVMOEIAGSA-N
XLogP31.92
TPSA787.93 Ų
H-Bond Donors12
H-Bond Acceptors54
Rotatable Bonds48
Heavy Atoms259
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003653.86
LogP ≤ 531.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1054

Analyze 2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen?
The IUPAC name of 2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen (CID 157472067) is 2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen.
What is the SMILES notation for 2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen?
The canonical SMILES for 2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen is CC(C)(C(=O)OCc1ccccc1)c1cc2cc([N+](=O)[O-])c(F)cc2[nH]1.CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.CC1(C)OC[C@@H](COC(=O)C(C)(C)c2cc3cc([N+](=O)[O-])c(F)cc3n2C[C@@H]2COC(C)(C)O2)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)C(=O)OCc3ccccc3)cc3cc([N+](=O)[O-])c(F)cc32)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)CO)cc3cc(N)c(F)cc32)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)CO)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc32)O1.CC1(C)OC[C@@H](Cn2c(C(C)(C)CO)cc3cc([N+](=O)[O-])c(F)cc32)O1.CCO.Cc1ccc(S(=O)(=O)O[C@@H]2COC(C)(C)O2)cc1.O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].
What is the InChIKey of 2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen?
The InChIKey is BVDPFRZOFWFTIS-VVMOEIAGSA-N. The full InChI is InChI=1S/C29H31F3N2O6.C26H28F2N2O6.C25H27FN2O6.C24H31FN2O8.C19H17FN2O4.C18H23FN2O5.C18H25FN2O3.C12H16O5S.C11H8F2O4.C2H6O.3H2/c1-26(2,15-35)24-10-16-9-20(19(30)12-21(16)34(24)13-18-14-37-27(3,4)38-18)33-25(36)28(7-8-28)17-5-6-22-23(11-17)40-29(31,32)39-22;1-24(2,14-32)22-10-15-9-17(4-5-19(15)30(22)12-18(33)13-31)29-23(34)25(7-8-25)16-3-6-20-21(11-16)36-26(27,28)35-20;1-24(2,23(29)32-14-16-8-6-5-7-9-16)22-11-17-10-21(28(30)31)19(26)12-20(17)27(22)13-18-15-33-25(3,4)34-18;1-22(2,21(28)31-11-16-13-33-24(5,6)35-16)20-8-14-7-19(27(29)30)17(25)9-18(14)26(20)10-15-12-32-23(3,4)34-15;1-19(2,18(23)26-11-12-6-4-3-5-7-12)17-9-13-8-16(22(24)25)14(20)10-15(13)21-17;1-17(2,10-22)16-6-11-5-15(21(23)24)13(19)7-14(11)20(16)8-12-9-25-18(3,4)26-12;1-17(2,10-22)16-6-11-5-14(20)13(19)7-15(11)21(16)8-12-9-23-18(3,4)24-12;1-9-4-6-10(7-5-9)18(13,14)17-11-8-15-12(2,3)16-11;12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15;1-2-3;;;/h5-6,9-12,18,35H,7-8,13-15H2,1-4H3,(H,33,36);3-6,9-11,18,31-33H,7-8,12-14H2,1-2H3,(H,29,34);5-12,18H,13-15H2,1-4H3;7-9,15-16H,10-13H2,1-6H3;3-10,21H,11H2,1-2H3;5-7,12,22H,8-10H2,1-4H3;5-7,12,22H,8-10,20H2,1-4H3;4-7,11H,8H2,1-3H3;1-2,5H,3-4H2,(H,14,15);3H,2H2,1H3;3*1H/t3*18-;15-,16-;;2*12-;11-;;;;;/m1111.111...../s1.
What are the key properties of 2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen?
2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen has a molecular weight of 3653.86 g/mol, XLogP of 31.92, 48 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol;benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl] 4-methylbenzenesulfonate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropanoate;2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylpropan-1-ol;ethanol;molecular hydrogen is sourced from PubChem (CID 157472067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).