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

C31H33N3O6S — CID 70352931

IUPAC4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2cccc(C)c2O)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21
InChIInChI=1S/C31H33N3O6S/c1-20-6-5-9-28(30(20)36)41(38,39)33-31(37)23-10-11-24(27(17-23)40-2)19-34-15-14-22-12-13-25(18-26(22)34)32-29(35)16-21-7-3-4-8-21/h5-6,9-15,17-18,21,36H,3-4,7-8,16,19H2,1-2H3,(H,32,35)(H,33,37)
InChIKeySSTIRJYIXWFEOA-UHFFFAOYSA-N
MW575.69 g/mol
LogP5.35
Rot. Bonds9

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

4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide (PubChem CID 70352931) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide
PubChem CID70352931
Molecular FormulaC31H33N3O6S
Molecular Weight575.69 g/mol
Exact Mass575.21
IUPAC Name4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2cccc(C)c2O)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21
InChIInChI=1S/C31H33N3O6S/c1-20-6-5-9-28(30(20)36)41(38,39)33-31(37)23-10-11-24(27(17-23)40-2)19-34-15-14-22-12-13-25(18-26(22)34)32-29(35)16-21-7-3-4-8-21/h5-6,9-15,17-18,21,36H,3-4,7-8,16,19H2,1-2H3,(H,32,35)(H,33,37)
InChIKeySSTIRJYIXWFEOA-UHFFFAOYSA-N
XLogP5.35
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide?
The IUPAC name of 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide (CID 70352931) is 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide.
What is the SMILES notation for 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide?
The canonical SMILES for 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide is COc1cc(C(=O)NS(=O)(=O)c2cccc(C)c2O)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21.
What is the InChIKey of 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide?
The InChIKey is SSTIRJYIXWFEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-20-6-5-9-28(30(20)36)41(38,39)33-31(37)23-10-11-24(27(17-23)40-2)19-34-15-14-22-12-13-25(18-26(22)34)32-29(35)16-21-7-3-4-8-21/h5-6,9-15,17-18,21,36H,3-4,7-8,16,19H2,1-2H3,(H,32,35)(H,33,37).
What are the key properties of 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide?
4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide has a molecular weight of 575.69 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide is sourced from PubChem (CID 70352931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).