4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

C31H34N4O5S — CID 14626863

IUPAC4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12
InChIInChI=1S/C31H34N4O5S/c1-20-8-4-7-11-29(20)41(38,39)34-30(36)22-13-12-21(28(17-22)40-3)16-23-19-35(2)27-15-14-25(18-26(23)27)33-31(37)32-24-9-5-6-10-24/h4,7-8,11-15,17-19,24H,5-6,9-10,16H2,1-3H3,(H,34,36)(H2,32,33,37)
InChIKeyNCHRUPPPIFNPOD-UHFFFAOYSA-N
MW574.70 g/mol
LogP5.27
Rot. Bonds8

About 4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 14626863) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is 4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID14626863
Molecular FormulaC31H34N4O5S
Molecular Weight574.70 g/mol
Exact Mass574.22
IUPAC Name4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12
InChIInChI=1S/C31H34N4O5S/c1-20-8-4-7-11-29(20)41(38,39)34-30(36)22-13-12-21(28(17-22)40-3)16-23-19-35(2)27-15-14-25(18-26(23)27)33-31(37)32-24-9-5-6-10-24/h4,7-8,11-15,17-19,24H,5-6,9-10,16H2,1-3H3,(H,34,36)(H2,32,33,37)
InChIKeyNCHRUPPPIFNPOD-UHFFFAOYSA-N
XLogP5.27
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Zafirlukast
CID 5717
Masilukast
CID 204056
{1-Diphenylcarbamoyl-3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester
CID 9853580
LTD4 antagonist 1
CID 9986282
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
2-Cyclopentyl-N-{3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-acetamide
CID 14626857
2-Cyclopentyl-N-{3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1-methyl-1H-indol-5-yl}-acetamide
CID 14626858
cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate
CID 14753014
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (CID 14626863) is 4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12.
What is the InChIKey of 4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is NCHRUPPPIFNPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5S/c1-20-8-4-7-11-29(20)41(38,39)34-30(36)22-13-12-21(28(17-22)40-3)16-23-19-35(2)27-15-14-25(18-26(23)27)33-31(37)32-24-9-5-6-10-24/h4,7-8,11-15,17-19,24H,5-6,9-10,16H2,1-3H3,(H,34,36)(H2,32,33,37).
What are the key properties of 4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 574.70 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 14626863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).