methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate

C33H40N2O6S — CID 70642501

IUPACmethyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cn2c(-c3ccc(OC)cc3)c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CCCC4)cc32)CC1
InChIInChI=1S/C33H40N2O6S/c1-40-25-15-12-23(13-16-25)30-29(22-8-4-3-5-9-22)27-17-14-24(31(36)34-42(38,39)26-10-6-7-11-26)20-28(27)35(30)21-33(18-19-33)32(37)41-2/h12-17,20,22,26H,3-11,18-19,21H2,1-2H3,(H,34,36)
InChIKeyVGFVSAFSRKTYKU-UHFFFAOYSA-N
MW592.76 g/mol
LogP6.32
Rot. Bonds9

About methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate

methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 70642501) has the molecular formula C33H40N2O6S and a molecular weight of 592.76 g/mol. Its IUPAC name is methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
PubChem CID70642501
Molecular FormulaC33H40N2O6S
Molecular Weight592.76 g/mol
Exact Mass592.26
IUPAC Namemethyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cn2c(-c3ccc(OC)cc3)c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CCCC4)cc32)CC1
InChIInChI=1S/C33H40N2O6S/c1-40-25-15-12-23(13-16-25)30-29(22-8-4-3-5-9-22)27-17-14-24(31(36)34-42(38,39)26-10-6-7-11-26)20-28(27)35(30)21-33(18-19-33)32(37)41-2/h12-17,20,22,26H,3-11,18-19,21H2,1-2H3,(H,34,36)
InChIKeyVGFVSAFSRKTYKU-UHFFFAOYSA-N
XLogP6.32
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

1-[[3-cyclohexyl-6-(cyclopropylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 66595031
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
methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 70642367
1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 69293774
2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 71023447
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
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
3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
CID 66819338
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate (CID 70642501) is methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate is COC(=O)C1(Cn2c(-c3ccc(OC)cc3)c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CCCC4)cc32)CC1.
What is the InChIKey of methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is VGFVSAFSRKTYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O6S/c1-40-25-15-12-23(13-16-25)30-29(22-8-4-3-5-9-22)27-17-14-24(31(36)34-42(38,39)26-10-6-7-11-26)20-28(27)35(30)21-33(18-19-33)32(37)41-2/h12-17,20,22,26H,3-11,18-19,21H2,1-2H3,(H,34,36).
What are the key properties of methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?
methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 592.76 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 70642501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).