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

C34H37N3O6S — CID 15013741

IUPACN-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide
SMILESCCCC(=O)c1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12
InChIInChI=1S/C34H37N3O6S/c1-3-9-31(38)29-22-37(30-20-26(16-17-28(29)30)35-33(39)18-23-10-7-8-11-23)21-25-15-14-24(19-32(25)43-2)34(40)36-44(41,42)27-12-5-4-6-13-27/h4-6,12-17,19-20,22-23H,3,7-11,18,21H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyOLWFDFDRGRGGSY-UHFFFAOYSA-N
MW615.75 g/mol
LogP6.32
Rot. Bonds12

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

N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide (PubChem CID 15013741) has the molecular formula C34H37N3O6S and a molecular weight of 615.75 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide
PubChem CID15013741
Molecular FormulaC34H37N3O6S
Molecular Weight615.75 g/mol
Exact Mass615.24
IUPAC NameN-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide
SMILESCCCC(=O)c1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12
InChIInChI=1S/C34H37N3O6S/c1-3-9-31(38)29-22-37(30-20-26(16-17-28(29)30)35-33(39)18-23-10-7-8-11-23)21-25-15-14-24(19-32(25)43-2)34(40)36-44(41,42)27-12-5-4-6-13-27/h4-6,12-17,19-20,22-23H,3,7-11,18,21H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyOLWFDFDRGRGGSY-UHFFFAOYSA-N
XLogP6.32
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide (CID 15013741) is N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide is CCCC(=O)c1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12.
What is the InChIKey of N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide?
The InChIKey is OLWFDFDRGRGGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O6S/c1-3-9-31(38)29-22-37(30-20-26(16-17-28(29)30)35-33(39)18-23-10-7-8-11-23)21-25-15-14-24(19-32(25)43-2)34(40)36-44(41,42)27-12-5-4-6-13-27/h4-6,12-17,19-20,22-23H,3,7-11,18,21H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide?
N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide has a molecular weight of 615.75 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 15013741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).