3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide

C41H48N6O5S — CID 70961429

IUPAC3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)N(C)C)cc3n2CC2(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc1
InChIInChI=1S/C41H48N6O5S/c1-44(2)53(51)43-38(48)29-15-18-32-35(25-29)46(37(28-13-16-31(52-3)17-14-28)36(32)27-9-5-4-6-10-27)26-41(21-22-41)39(49)45-23-19-30(20-24-45)47-34-12-8-7-11-33(34)42-40(47)50/h7-8,11-18,25,27,30H,4-6,9-10,19-24,26H2,1-3H3,(H,42,50)(H,43,48)
InChIKeyLHDUEMVSAOKYBM-UHFFFAOYSA-N
MW736.94 g/mol
LogP6.52
Rot. Bonds10

About 3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide

3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide (PubChem CID 70961429) has the molecular formula C41H48N6O5S and a molecular weight of 736.94 g/mol. Its IUPAC name is 3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
PubChem CID70961429
Molecular FormulaC41H48N6O5S
Molecular Weight736.94 g/mol
Exact Mass736.34
IUPAC Name3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)N(C)C)cc3n2CC2(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc1
InChIInChI=1S/C41H48N6O5S/c1-44(2)53(51)43-38(48)29-15-18-32-35(25-29)46(37(28-13-16-31(52-3)17-14-28)36(32)27-9-5-4-6-10-27)26-41(21-22-41)39(49)45-23-19-30(20-24-45)47-34-12-8-7-11-33(34)42-40(47)50/h7-8,11-18,25,27,30H,4-6,9-10,19-24,26H2,1-3H3,(H,42,50)(H,43,48)
InChIKeyLHDUEMVSAOKYBM-UHFFFAOYSA-N
XLogP6.52
TPSA121.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[4-(4-phenylpyrazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
CID 69497285
1-[[1-[4-(4-chlorophenyl)piperidine-1-carbonyl]cyclopropyl]methyl]-3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)indole-6-carboxamide
CID 71010771
3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-(4-methyl-2-phenylpiperazine-1-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 71010738
methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 70642501
1-[[3-cyclohexyl-6-(cyclopropylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 66595031
3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 71064573
N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 70642499
methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 70642367
methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 70642502
3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
CID 71064704
3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-(10-propan-2-ylsulfonyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 66818242
3-[1-(1-aminocyclohexanecarbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274805

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
The IUPAC name of 3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide (CID 70961429) is 3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide.
What is the SMILES notation for 3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
The canonical SMILES for 3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)N(C)C)cc3n2CC2(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc1.
What is the InChIKey of 3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
The InChIKey is LHDUEMVSAOKYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O5S/c1-44(2)53(51)43-38(48)29-15-18-32-35(25-29)46(37(28-13-16-31(52-3)17-14-28)36(32)27-9-5-4-6-10-27)26-41(21-22-41)39(49)45-23-19-30(20-24-45)47-34-12-8-7-11-33(34)42-40(47)50/h7-8,11-18,25,27,30H,4-6,9-10,19-24,26H2,1-3H3,(H,42,50)(H,43,48).
What are the key properties of 3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide has a molecular weight of 736.94 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 70961429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).