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

C32H35N3O5S — CID 15013729

IUPAC4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(C)c2ccc(NC(=O)CC3CCCC3)cc21
InChIInChI=1S/C32H35N3O5S/c1-21-8-4-7-11-30(21)41(38,39)34-32(37)24-12-13-25(29(17-24)40-3)20-35-19-22(2)27-15-14-26(18-28(27)35)33-31(36)16-23-9-5-6-10-23/h4,7-8,11-15,17-19,23H,5-6,9-10,16,20H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyUNRPGKWYKILZQV-UHFFFAOYSA-N
MW573.72 g/mol
LogP5.95
Rot. Bonds9

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

4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 15013729) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is 4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID15013729
Molecular FormulaC32H35N3O5S
Molecular Weight573.72 g/mol
Exact Mass573.23
IUPAC Name4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(C)c2ccc(NC(=O)CC3CCCC3)cc21
InChIInChI=1S/C32H35N3O5S/c1-21-8-4-7-11-30(21)41(38,39)34-32(37)24-12-13-25(29(17-24)40-3)20-35-19-22(2)27-15-14-26(18-28(27)35)33-31(36)16-23-9-5-6-10-23/h4,7-8,11-15,17-19,23H,5-6,9-10,16,20H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyUNRPGKWYKILZQV-UHFFFAOYSA-N
XLogP5.95
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 55.95
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]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (CID 15013729) is 4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(C)c2ccc(NC(=O)CC3CCCC3)cc21.
What is the InChIKey of 4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is UNRPGKWYKILZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-21-8-4-7-11-30(21)41(38,39)34-32(37)24-12-13-25(29(17-24)40-3)20-35-19-22(2)27-15-14-26(18-28(27)35)33-31(36)16-23-9-5-6-10-23/h4,7-8,11-15,17-19,23H,5-6,9-10,16,20H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of 4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
4-[[6-[(2-cyclopentylacetyl)amino]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 573.72 g/mol, XLogP of 5.95, 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]-3-methylindol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 15013729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).