N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide

C35H40N4O6S — CID 15013783

IUPACN-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide
SMILESCNC(=O)CCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC3CCCC3)ccc12
InChIInChI=1S/C35H40N4O6S/c1-23-8-4-7-11-32(23)46(43,44)38-35(42)26-12-13-28(31(19-26)45-3)22-39-21-27(15-17-33(40)36-2)29-16-14-25(18-30(29)39)34(41)37-20-24-9-5-6-10-24/h4,7-8,11-14,16,18-19,21,24H,5-6,9-10,15,17,20,22H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)
InChIKeyPAIOBHCNBVUBEJ-UHFFFAOYSA-N
MW644.79 g/mol
LogP4.72
Rot. Bonds12

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

N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide (PubChem CID 15013783) has the molecular formula C35H40N4O6S and a molecular weight of 644.79 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide
PubChem CID15013783
Molecular FormulaC35H40N4O6S
Molecular Weight644.79 g/mol
Exact Mass644.27
IUPAC NameN-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide
SMILESCNC(=O)CCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC3CCCC3)ccc12
InChIInChI=1S/C35H40N4O6S/c1-23-8-4-7-11-32(23)46(43,44)38-35(42)26-12-13-28(31(19-26)45-3)22-39-21-27(15-17-33(40)36-2)29-16-14-25(18-30(29)39)34(41)37-20-24-9-5-6-10-24/h4,7-8,11-14,16,18-19,21,24H,5-6,9-10,15,17,20,22H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)
InChIKeyPAIOBHCNBVUBEJ-UHFFFAOYSA-N
XLogP4.72
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.79
LogP ≤ 54.72
H-Bond Donors ≤ 53
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-(methylamino)-3-oxopropyl]indole-6-carboxamide?
The IUPAC name of N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide (CID 15013783) is N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide.
What is the SMILES notation for N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide?
The canonical SMILES for N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide is CNC(=O)CCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC3CCCC3)ccc12.
What is the InChIKey of N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide?
The InChIKey is PAIOBHCNBVUBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O6S/c1-23-8-4-7-11-32(23)46(43,44)38-35(42)26-12-13-28(31(19-26)45-3)22-39-21-27(15-17-33(40)36-2)29-16-14-25(18-30(29)39)34(41)37-20-24-9-5-6-10-24/h4,7-8,11-14,16,18-19,21,24H,5-6,9-10,15,17,20,22H2,1-3H3,(H,36,40)(H,37,41)(H,38,42).
What are the key properties of N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide?
N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[3-(methylamino)-3-oxopropyl]indole-6-carboxamide has a molecular weight of 644.79 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 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-(methylamino)-3-oxopropyl]indole-6-carboxamide is sourced from PubChem (CID 15013783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).