N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide

C30H31N3O5S — CID 14753021

IUPACN-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21
InChIInChI=1S/C30H31N3O5S/c1-38-28-18-23(30(35)32-39(36,37)26-9-3-2-4-10-26)11-12-24(28)20-33-16-15-22-13-14-25(19-27(22)33)31-29(34)17-21-7-5-6-8-21/h2-4,9-16,18-19,21H,5-8,17,20H2,1H3,(H,31,34)(H,32,35)
InChIKeyRJZYKCURMJALBO-UHFFFAOYSA-N
MW545.66 g/mol
LogP5.34
Rot. Bonds9

About N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide

N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide (PubChem CID 14753021) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide
PubChem CID14753021
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC NameN-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21
InChIInChI=1S/C30H31N3O5S/c1-38-28-18-23(30(35)32-39(36,37)26-9-3-2-4-10-26)11-12-24(28)20-33-16-15-22-13-14-25(19-27(22)33)31-29(34)17-21-7-5-6-8-21/h2-4,9-16,18-19,21H,5-8,17,20H2,1H3,(H,31,34)(H,32,35)
InChIKeyRJZYKCURMJALBO-UHFFFAOYSA-N
XLogP5.34
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide (CID 14753021) is N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21.
What is the InChIKey of N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide?
The InChIKey is RJZYKCURMJALBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-38-28-18-23(30(35)32-39(36,37)26-9-3-2-4-10-26)11-12-24(28)20-33-16-15-22-13-14-25(19-27(22)33)31-29(34)17-21-7-5-6-8-21/h2-4,9-16,18-19,21H,5-8,17,20H2,1H3,(H,31,34)(H,32,35).
What are the key properties of N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide?
N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide has a molecular weight of 545.66 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 14753021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).