4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

C31H34N4O5S — CID 54389093

IUPAC4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1C(C)c1c[nH]c2ccc(NC(=O)NC3CCCC3)cc12
InChIInChI=1S/C31H34N4O5S/c1-19-8-4-7-11-29(19)41(38,39)35-30(36)21-12-14-24(28(16-21)40-3)20(2)26-18-32-27-15-13-23(17-25(26)27)34-31(37)33-22-9-5-6-10-22/h4,7-8,11-18,20,22,32H,5-6,9-10H2,1-3H3,(H,35,36)(H2,33,34,37)
InChIKeyVFIZDYRXGJJXET-UHFFFAOYSA-N
MW574.70 g/mol
LogP5.82
Rot. Bonds8

About 4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 54389093) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is 4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID54389093
Molecular FormulaC31H34N4O5S
Molecular Weight574.70 g/mol
Exact Mass574.22
IUPAC Name4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1C(C)c1c[nH]c2ccc(NC(=O)NC3CCCC3)cc12
InChIInChI=1S/C31H34N4O5S/c1-19-8-4-7-11-29(19)41(38,39)35-30(36)21-12-14-24(28(16-21)40-3)20(2)26-18-32-27-15-13-23(17-25(26)27)34-31(37)33-22-9-5-6-10-22/h4,7-8,11-18,20,22,32H,5-6,9-10H2,1-3H3,(H,35,36)(H2,33,34,37)
InChIKeyVFIZDYRXGJJXET-UHFFFAOYSA-N
XLogP5.82
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

sodium;cyclopentyl N-[3-[1-[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]ethyl]-1H-indol-5-yl]carbamate;hydride
CID 173331698
[4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate
CID 19793616
cyclopentyl N-[3-[2-(7-chloroquinolin-2-yl)-1-[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]-1H-indol-5-yl]carbamate
CID 54317711
N-[2-[3-[1-[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]-1H-indol-5-yl]ethyl]morpholine-4-carboxamide
CID 54069652
4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide
CID 54205947
3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 54443698
cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate
CID 69084803
3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid
CID 22026974
4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 54513346
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (CID 54389093) is 4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1C(C)c1c[nH]c2ccc(NC(=O)NC3CCCC3)cc12.
What is the InChIKey of 4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is VFIZDYRXGJJXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5S/c1-19-8-4-7-11-29(19)41(38,39)35-30(36)21-12-14-24(28(16-21)40-3)20(2)26-18-32-27-15-13-23(17-25(26)27)34-31(37)33-22-9-5-6-10-22/h4,7-8,11-18,20,22,32H,5-6,9-10H2,1-3H3,(H,35,36)(H2,33,34,37).
What are the key properties of 4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 574.70 g/mol, XLogP of 5.82, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 54389093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).