4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

C31H34N4O5S — CID 14626871

IUPAC4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1nn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C31H34N4O5S/c1-20-8-4-7-11-29(20)41(38,39)34-31(37)23-13-12-22(28(18-23)40-3)17-26-25-19-24(14-15-27(25)35(2)33-26)32-30(36)16-21-9-5-6-10-21/h4,7-8,11-15,18-19,21H,5-6,9-10,16-17H2,1-3H3,(H,32,36)(H,34,37)
InChIKeyOHCBAIWHQUWKQY-UHFFFAOYSA-N
MW574.70 g/mol
LogP5.12
Rot. Bonds9

About 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 14626871) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID14626871
Molecular FormulaC31H34N4O5S
Molecular Weight574.70 g/mol
Exact Mass574.22
IUPAC Name4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1nn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C31H34N4O5S/c1-20-8-4-7-11-29(20)41(38,39)34-31(37)23-13-12-22(28(18-23)40-3)17-26-25-19-24(14-15-27(25)35(2)33-26)32-30(36)16-21-9-5-6-10-21/h4,7-8,11-15,18-19,21H,5-6,9-10,16-17H2,1-3H3,(H,32,36)(H,34,37)
InChIKeyOHCBAIWHQUWKQY-UHFFFAOYSA-N
XLogP5.12
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ici 198615
CID 115219
2-Cyclopentyl-N-{3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-acetamide
CID 14626857
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]-1-methyl-1H-indol-5-yl}-acetamide
CID 14626858
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate
CID 14626867
4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14753022
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
1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide
CID 15013749
3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
CID 10394412
cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindazol-5-yl]carbamate
CID 14626868
cyclopentyl N-[3-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate
CID 14626869

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (CID 14626871) is 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1nn(C)c2ccc(NC(=O)CC3CCCC3)cc12.
What is the InChIKey of 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is OHCBAIWHQUWKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5S/c1-20-8-4-7-11-29(20)41(38,39)34-31(37)23-13-12-22(28(18-23)40-3)17-26-25-19-24(14-15-27(25)35(2)33-26)32-30(36)16-21-9-5-6-10-21/h4,7-8,11-15,18-19,21H,5-6,9-10,16-17H2,1-3H3,(H,32,36)(H,34,37).
What are the key properties of 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 574.70 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 14626871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).