N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide

C31H33N3O5S — CID 14626819

IUPACN-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C31H33N3O5S/c1-34-20-24(27-19-25(14-15-28(27)34)32-30(35)16-21-8-6-7-9-21)17-22-12-13-23(18-29(22)39-2)31(36)33-40(37,38)26-10-4-3-5-11-26/h3-5,10-15,18-21H,6-9,16-17H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyCVTDNWBPWCXPFN-UHFFFAOYSA-N
MW559.69 g/mol
LogP5.42
Rot. Bonds9

About N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide

N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide (PubChem CID 14626819) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide
PubChem CID14626819
Molecular FormulaC31H33N3O5S
Molecular Weight559.69 g/mol
Exact Mass559.21
IUPAC NameN-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C31H33N3O5S/c1-34-20-24(27-19-25(14-15-28(27)34)32-30(35)16-21-8-6-7-9-21)17-22-12-13-23(18-29(22)39-2)31(36)33-40(37,38)26-10-4-3-5-11-26/h3-5,10-15,18-21H,6-9,16-17H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyCVTDNWBPWCXPFN-UHFFFAOYSA-N
XLogP5.42
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide (CID 14626819) is N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12.
What is the InChIKey of N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide?
The InChIKey is CVTDNWBPWCXPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-34-20-24(27-19-25(14-15-28(27)34)32-30(35)16-21-8-6-7-9-21)17-22-12-13-23(18-29(22)39-2)31(36)33-40(37,38)26-10-4-3-5-11-26/h3-5,10-15,18-21H,6-9,16-17H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide?
N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide has a molecular weight of 559.69 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 14626819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).