N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide

C34H38N4O6S — CID 15013744

IUPACN-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide
SMILESCNC(=O)CCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12
InChIInChI=1S/C34H38N4O6S/c1-35-32(39)17-14-25-21-38(30-20-27(15-16-29(25)30)36-33(40)18-23-8-6-7-9-23)22-26-13-12-24(19-31(26)44-2)34(41)37-45(42,43)28-10-4-3-5-11-28/h3-5,10-13,15-16,19-21,23H,6-9,14,17-18,22H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyYQMGDVGMBQTUBC-UHFFFAOYSA-N
MW630.77 g/mol
LogP5.01
Rot. Bonds12

About N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide

N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide (PubChem CID 15013744) has the molecular formula C34H38N4O6S and a molecular weight of 630.77 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide
PubChem CID15013744
Molecular FormulaC34H38N4O6S
Molecular Weight630.77 g/mol
Exact Mass630.25
IUPAC NameN-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide
SMILESCNC(=O)CCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12
InChIInChI=1S/C34H38N4O6S/c1-35-32(39)17-14-25-21-38(30-20-27(15-16-29(25)30)36-33(40)18-23-8-6-7-9-23)22-26-13-12-24(19-31(26)44-2)34(41)37-45(42,43)28-10-4-3-5-11-28/h3-5,10-13,15-16,19-21,23H,6-9,14,17-18,22H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyYQMGDVGMBQTUBC-UHFFFAOYSA-N
XLogP5.01
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide
CID 70352931
4-[[3-amino-6-(cyclopentanecarbonyl)indazol-1-yl]methyl]-N-(benzenesulfonyl)-3-methoxybenzamide
CID 70352221
tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate
CID 15013778
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methoxy]phenyl]carbamate
CID 14763140
N-(2-chlorophenyl)sulfonyl-4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzamide
CID 14626865
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate
CID 14753015
(1-deuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 25192646
sodium;cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;hydride
CID 173138650
2-cyclopentyl-N-(3,4-dimethoxyphenyl)acetamide
CID 2682853
methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate
CID 23365836

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide (CID 15013744) is N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide is CNC(=O)CCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12.
What is the InChIKey of N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide?
The InChIKey is YQMGDVGMBQTUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6S/c1-35-32(39)17-14-25-21-38(30-20-27(15-16-29(25)30)36-33(40)18-23-8-6-7-9-23)22-26-13-12-24(19-31(26)44-2)34(41)37-45(42,43)28-10-4-3-5-11-28/h3-5,10-13,15-16,19-21,23H,6-9,14,17-18,22H2,1-2H3,(H,35,39)(H,36,40)(H,37,41).
What are the key properties of N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide?
N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide has a molecular weight of 630.77 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 15013744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).