cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate

C29H28ClN3O6S — CID 15013719

IUPACcyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1cc(Cl)c2ccc(NC(=O)OC3CCCC3)cc21
InChIInChI=1S/C29H28ClN3O6S/c1-38-27-15-19(28(34)32-40(36,37)23-9-3-2-4-10-23)11-12-20(27)17-33-18-25(30)24-14-13-21(16-26(24)33)31-29(35)39-22-7-5-6-8-22/h2-4,9-16,18,22H,5-8,17H2,1H3,(H,31,35)(H,32,34)
InChIKeyMXJBADMQYMMJDT-UHFFFAOYSA-N
MW582.08 g/mol
LogP5.96
Rot. Bonds8

About cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate

cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate (PubChem CID 15013719) has the molecular formula C29H28ClN3O6S and a molecular weight of 582.08 g/mol. Its IUPAC name is cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate
PubChem CID15013719
Molecular FormulaC29H28ClN3O6S
Molecular Weight582.08 g/mol
Exact Mass581.14
IUPAC Namecyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1cc(Cl)c2ccc(NC(=O)OC3CCCC3)cc21
InChIInChI=1S/C29H28ClN3O6S/c1-38-27-15-19(28(34)32-40(36,37)23-9-3-2-4-10-23)11-12-20(27)17-33-18-25(30)24-14-13-21(16-26(24)33)31-29(35)39-22-7-5-6-8-22/h2-4,9-16,18,22H,5-8,17H2,1H3,(H,31,35)(H,32,34)
InChIKeyMXJBADMQYMMJDT-UHFFFAOYSA-N
XLogP5.96
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Zafirlukast
CID 5717
Ici 198615
CID 115219
cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate
CID 14753014
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-1-methylindol-5-yl]carbamate
CID 14626814
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)indol-5-yl]carbamate
CID 14626816
N-[3-(4-Benzenesulfonylaminocarbonyl-2-methoxy-benzyl)-1-methyl-1H-indol-5-yl]-2-cyclopentyl-acetamide
CID 14626819
N-(4-[6-(2-cyclopentylacetamido)indol-1-ylmethyl]-3-methoxybenzoyl)benzenesulphonamide
CID 14753021
4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14753022
cyclopentyl N-[3-acetyl-1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate
CID 15013740
N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide
CID 15013741
N-[4-[6-(N-Cyclopentylmethylcarbamoyl)-3-[2-(N-methylcarbamoyl)ethyl]indol-1-ylmethyl]-3-methoxybenzoyl]-2-methylbenzenesulphonamide
CID 15013783
N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
CID 15013791

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate?
The IUPAC name of cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate (CID 15013719) is cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate?
The canonical SMILES for cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate is COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1cc(Cl)c2ccc(NC(=O)OC3CCCC3)cc21.
What is the InChIKey of cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate?
The InChIKey is MXJBADMQYMMJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O6S/c1-38-27-15-19(28(34)32-40(36,37)23-9-3-2-4-10-23)11-12-20(27)17-33-18-25(30)24-14-13-21(16-26(24)33)31-29(35)39-22-7-5-6-8-22/h2-4,9-16,18,22H,5-8,17H2,1H3,(H,31,35)(H,32,34).
What are the key properties of cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate?
cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate has a molecular weight of 582.08 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-3-chloroindol-6-yl]carbamate is sourced from PubChem (CID 15013719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).