4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

C31H33N3O5S — CID 14753022

IUPAC4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21
InChIInChI=1S/C31H33N3O5S/c1-21-7-3-6-10-29(21)40(37,38)33-31(36)24-11-12-25(28(18-24)39-2)20-34-16-15-23-13-14-26(19-27(23)34)32-30(35)17-22-8-4-5-9-22/h3,6-7,10-16,18-19,22H,4-5,8-9,17,20H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyZBEHEDLWMFQJDO-UHFFFAOYSA-N
MW559.69 g/mol
LogP5.64
Rot. Bonds9

About 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 14753022) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID14753022
Molecular FormulaC31H33N3O5S
Molecular Weight559.69 g/mol
Exact Mass559.21
IUPAC Name4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21
InChIInChI=1S/C31H33N3O5S/c1-21-7-3-6-10-29(21)40(37,38)33-31(36)24-11-12-25(28(18-24)39-2)20-34-16-15-23-13-14-26(19-27(23)34)32-30(35)17-22-8-4-5-9-22/h3,6-7,10-16,18-19,22H,4-5,8-9,17,20H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyZBEHEDLWMFQJDO-UHFFFAOYSA-N
XLogP5.64
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 ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (CID 14753022) is 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21.
What is the InChIKey of 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is ZBEHEDLWMFQJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-21-7-3-6-10-29(21)40(37,38)33-31(36)24-11-12-25(28(18-24)39-2)20-34-16-15-23-13-14-26(19-27(23)34)32-30(35)17-22-8-4-5-9-22/h3,6-7,10-16,18-19,22H,4-5,8-9,17,20H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 559.69 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 14753022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).