1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide

C93H121Cl4F6N11O6 — CID 158290753

IUPAC1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
SMILESCC(=O)N1CC[C@H]1Cn1cc(C(=O)CCC2CCC(C)(F)CC2)c2c(Cl)cccc21.CC1(F)CCC(CNC(=O)c2cn(CCN3CCCC3)c3cccc(Cl)c23)CC1.CC1(F)CCCC(O)(CNC(=O)c2cn(CCN3CCCC3)c3cccc(Cl)c23)C1.CN1CC(F)(F)C[C@H]1Cn1cc(C(=O)NCC2CCC(C)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C24H30ClFN2O2.C23H29ClF3N3O.C23H31ClFN3O2.C23H31ClFN3O/c1-16(29)28-13-10-18(28)14-27-15-19(23-20(25)4-3-5-21(23)27)22(30)7-6-17-8-11-24(2,26)12-9-17;1-22(25)8-6-15(7-9-22)11-28-21(31)17-13-30(19-5-3-4-18(24)20(17)19)12-16-10-23(26,27)14-29(16)2;1-22(25)8-5-9-23(30,15-22)16-26-21(29)17-14-28(13-12-27-10-2-3-11-27)19-7-4-6-18(24)20(17)19;1-23(25)9-7-17(8-10-23)15-26-22(29)18-16-28(14-13-27-11-2-3-12-27)20-6-4-5-19(24)21(18)20/h3-5,15,17-18H,6-14H2,1-2H3;3-5,13,15-16H,6-12,14H2,1-2H3,(H,28,31);4,6-7,14,30H,2-3,5,8-13,15-16H2,1H3,(H,26,29);4-6,16-17H,2-3,7-15H2,1H3,(H,26,29)/t17?,18-,24?;15?,16-,22?;;/m00../s1
InChIKeyGLIAVGZGZVIWIR-HIHLBCQTSA-N
MW1744.86 g/mol
LogP20.27
Rot. Bonds23

About 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide

1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide (PubChem CID 158290753) has the molecular formula C93H121Cl4F6N11O6 and a molecular weight of 1744.86 g/mol. Its IUPAC name is 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
PubChem CID158290753
Molecular FormulaC93H121Cl4F6N11O6
Molecular Weight1744.86 g/mol
Exact Mass1741.82
IUPAC Name1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
SMILESCC(=O)N1CC[C@H]1Cn1cc(C(=O)CCC2CCC(C)(F)CC2)c2c(Cl)cccc21.CC1(F)CCC(CNC(=O)c2cn(CCN3CCCC3)c3cccc(Cl)c23)CC1.CC1(F)CCCC(O)(CNC(=O)c2cn(CCN3CCCC3)c3cccc(Cl)c23)C1.CN1CC(F)(F)C[C@H]1Cn1cc(C(=O)NCC2CCC(C)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C24H30ClFN2O2.C23H29ClF3N3O.C23H31ClFN3O2.C23H31ClFN3O/c1-16(29)28-13-10-18(28)14-27-15-19(23-20(25)4-3-5-21(23)27)22(30)7-6-17-8-11-24(2,26)12-9-17;1-22(25)8-6-15(7-9-22)11-28-21(31)17-13-30(19-5-3-4-18(24)20(17)19)12-16-10-23(26,27)14-29(16)2;1-22(25)8-5-9-23(30,15-22)16-26-21(29)17-14-28(13-12-27-10-2-3-11-27)19-7-4-6-18(24)20(17)19;1-23(25)9-7-17(8-10-23)15-26-22(29)18-16-28(14-13-27-11-2-3-12-27)20-6-4-5-19(24)21(18)20/h3-5,15,17-18H,6-14H2,1-2H3;3-5,13,15-16H,6-12,14H2,1-2H3,(H,28,31);4,6-7,14,30H,2-3,5,8-13,15-16H2,1H3,(H,26,29);4-6,16-17H,2-3,7-15H2,1H3,(H,26,29)/t17?,18-,24?;15?,16-,22?;;/m00../s1
InChIKeyGLIAVGZGZVIWIR-HIHLBCQTSA-N
XLogP20.27
TPSA174.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms120
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.86
LogP ≤ 520.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
The IUPAC name of 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide (CID 158290753) is 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide.
What is the SMILES notation for 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
The canonical SMILES for 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide is CC(=O)N1CC[C@H]1Cn1cc(C(=O)CCC2CCC(C)(F)CC2)c2c(Cl)cccc21.CC1(F)CCC(CNC(=O)c2cn(CCN3CCCC3)c3cccc(Cl)c23)CC1.CC1(F)CCCC(O)(CNC(=O)c2cn(CCN3CCCC3)c3cccc(Cl)c23)C1.CN1CC(F)(F)C[C@H]1Cn1cc(C(=O)NCC2CCC(C)(F)CC2)c2c(Cl)cccc21.
What is the InChIKey of 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
The InChIKey is GLIAVGZGZVIWIR-HIHLBCQTSA-N. The full InChI is InChI=1S/C24H30ClFN2O2.C23H29ClF3N3O.C23H31ClFN3O2.C23H31ClFN3O/c1-16(29)28-13-10-18(28)14-27-15-19(23-20(25)4-3-5-21(23)27)22(30)7-6-17-8-11-24(2,26)12-9-17;1-22(25)8-6-15(7-9-22)11-28-21(31)17-13-30(19-5-3-4-18(24)20(17)19)12-16-10-23(26,27)14-29(16)2;1-22(25)8-5-9-23(30,15-22)16-26-21(29)17-14-28(13-12-27-10-2-3-11-27)19-7-4-6-18(24)20(17)19;1-23(25)9-7-17(8-10-23)15-26-22(29)18-16-28(14-13-27-11-2-3-12-27)20-6-4-5-19(24)21(18)20/h3-5,15,17-18H,6-14H2,1-2H3;3-5,13,15-16H,6-12,14H2,1-2H3,(H,28,31);4,6-7,14,30H,2-3,5,8-13,15-16H2,1H3,(H,26,29);4-6,16-17H,2-3,7-15H2,1H3,(H,26,29)/t17?,18-,24?;15?,16-,22?;;/m00../s1.
What are the key properties of 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide has a molecular weight of 1744.86 g/mol, XLogP of 20.27, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide is sourced from PubChem (CID 158290753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).