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

C31H33N3O5S — CID 14626857

IUPAC4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1c[nH]c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C31H33N3O5S/c1-20-7-3-6-10-29(20)40(37,38)34-31(36)23-12-11-22(28(17-23)39-2)16-24-19-32-27-14-13-25(18-26(24)27)33-30(35)15-21-8-4-5-9-21/h3,6-7,10-14,17-19,21,32H,4-5,8-9,15-16H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyFZLJIXUUQNYCNR-UHFFFAOYSA-N
MW559.69 g/mol
LogP5.71
Rot. Bonds9

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

4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 14626857) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID14626857
Molecular FormulaC31H33N3O5S
Molecular Weight559.69 g/mol
Exact Mass559.21
IUPAC Name4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1c[nH]c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C31H33N3O5S/c1-20-7-3-6-10-29(20)40(37,38)34-31(36)23-12-11-22(28(17-23)39-2)16-24-19-32-27-14-13-25(18-26(24)27)33-30(35)15-21-8-4-5-9-21/h3,6-7,10-14,17-19,21,32H,4-5,8-9,15-16H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyFZLJIXUUQNYCNR-UHFFFAOYSA-N
XLogP5.71
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (CID 14626857) is 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1c[nH]c2ccc(NC(=O)CC3CCCC3)cc12.
What is the InChIKey of 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is FZLJIXUUQNYCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-20-7-3-6-10-29(20)40(37,38)34-31(36)23-12-11-22(28(17-23)39-2)16-24-19-32-27-14-13-25(18-26(24)27)33-30(35)15-21-8-4-5-9-21/h3,6-7,10-14,17-19,21,32H,4-5,8-9,15-16H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 559.69 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 14626857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).