3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide

C38H47N3O5S — CID 10372164

IUPAC3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
SMILESCCC(CC)CNC(=O)c1ccc2c(CC3CCCCC3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIInChI=1S/C38H47N3O5S/c1-5-27(6-2)23-39-37(42)29-18-19-33-32(20-28-13-8-7-9-14-28)25-41(34(33)21-29)24-31-17-16-30(22-35(31)46-4)38(43)40-47(44,45)36-15-11-10-12-26(36)3/h10-12,15-19,21-22,25,27-28H,5-9,13-14,20,23-24H2,1-4H3,(H,39,42)(H,40,43)
InChIKeyJWDIBTNKCVIDHM-UHFFFAOYSA-N
MW657.88 g/mol
LogP7.41
Rot. Bonds13

About 3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide

3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide (PubChem CID 10372164) has the molecular formula C38H47N3O5S and a molecular weight of 657.88 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
PubChem CID10372164
Molecular FormulaC38H47N3O5S
Molecular Weight657.88 g/mol
Exact Mass657.32
IUPAC Name3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
SMILESCCC(CC)CNC(=O)c1ccc2c(CC3CCCCC3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIInChI=1S/C38H47N3O5S/c1-5-27(6-2)23-39-37(42)29-18-19-33-32(20-28-13-8-7-9-14-28)25-41(34(33)21-29)24-31-17-16-30(22-35(31)46-4)38(43)40-47(44,45)36-15-11-10-12-26(36)3/h10-12,15-19,21-22,25,27-28H,5-9,13-14,20,23-24H2,1-4H3,(H,39,42)(H,40,43)
InChIKeyJWDIBTNKCVIDHM-UHFFFAOYSA-N
XLogP7.41
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
The IUPAC name of 3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide (CID 10372164) is 3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide.
What is the SMILES notation for 3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
The canonical SMILES for 3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide is CCC(CC)CNC(=O)c1ccc2c(CC3CCCCC3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1.
What is the InChIKey of 3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
The InChIKey is JWDIBTNKCVIDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O5S/c1-5-27(6-2)23-39-37(42)29-18-19-33-32(20-28-13-8-7-9-14-28)25-41(34(33)21-29)24-31-17-16-30(22-35(31)46-4)38(43)40-47(44,45)36-15-11-10-12-26(36)3/h10-12,15-19,21-22,25,27-28H,5-9,13-14,20,23-24H2,1-4H3,(H,39,42)(H,40,43).
What are the key properties of 3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide has a molecular weight of 657.88 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 10372164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).