N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide

C38H44N4O6S — CID 15013785

IUPACN-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(CCC(=O)N2CCCC2)c2ccc(C(=O)NCC3CCCC3)cc21
InChIInChI=1S/C38H44N4O6S/c1-26-9-3-6-12-35(26)49(46,47)40-38(45)29-13-14-31(34(22-29)48-2)25-42-24-30(16-18-36(43)41-19-7-8-20-41)32-17-15-28(21-33(32)42)37(44)39-23-27-10-4-5-11-27/h3,6,9,12-15,17,21-22,24,27H,4-5,7-8,10-11,16,18-20,23,25H2,1-2H3,(H,39,44)(H,40,45)
InChIKeyZHGHPPCUJQPKIJ-UHFFFAOYSA-N
MW684.86 g/mol
LogP5.60
Rot. Bonds12

About N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide

N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide (PubChem CID 15013785) has the molecular formula C38H44N4O6S and a molecular weight of 684.86 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide
PubChem CID15013785
Molecular FormulaC38H44N4O6S
Molecular Weight684.86 g/mol
Exact Mass684.30
IUPAC NameN-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(CCC(=O)N2CCCC2)c2ccc(C(=O)NCC3CCCC3)cc21
InChIInChI=1S/C38H44N4O6S/c1-26-9-3-6-12-35(26)49(46,47)40-38(45)29-13-14-31(34(22-29)48-2)25-42-24-30(16-18-36(43)41-19-7-8-20-41)32-17-15-28(21-33(32)42)37(44)39-23-27-10-4-5-11-27/h3,6,9,12-15,17,21-22,24,27H,4-5,7-8,10-11,16,18-20,23,25H2,1-2H3,(H,39,44)(H,40,45)
InChIKeyZHGHPPCUJQPKIJ-UHFFFAOYSA-N
XLogP5.60
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide?
The IUPAC name of N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide (CID 15013785) is N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide.
What is the SMILES notation for N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide?
The canonical SMILES for N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(CCC(=O)N2CCCC2)c2ccc(C(=O)NCC3CCCC3)cc21.
What is the InChIKey of N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide?
The InChIKey is ZHGHPPCUJQPKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O6S/c1-26-9-3-6-12-35(26)49(46,47)40-38(45)29-13-14-31(34(22-29)48-2)25-42-24-30(16-18-36(43)41-19-7-8-20-41)32-17-15-28(21-33(32)42)37(44)39-23-27-10-4-5-11-27/h3,6,9,12-15,17,21-22,24,27H,4-5,7-8,10-11,16,18-20,23,25H2,1-2H3,(H,39,44)(H,40,45).
What are the key properties of N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide?
N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide has a molecular weight of 684.86 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide is sourced from PubChem (CID 15013785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).