N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide

C31H32ClN3O5S — CID 14626860

IUPACN-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C31H32ClN3O5S/c1-35-19-23(25-18-24(13-14-27(25)35)33-30(36)15-20-7-3-4-8-20)16-21-11-12-22(17-28(21)40-2)31(37)34-41(38,39)29-10-6-5-9-26(29)32/h5-6,9-14,17-20H,3-4,7-8,15-16H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyAILQNBFWBWZOJI-UHFFFAOYSA-N
MW594.13 g/mol
LogP6.07
Rot. Bonds9

About N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide

N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide (PubChem CID 14626860) has the molecular formula C31H32ClN3O5S and a molecular weight of 594.13 g/mol. Its IUPAC name is N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide
PubChem CID14626860
Molecular FormulaC31H32ClN3O5S
Molecular Weight594.13 g/mol
Exact Mass593.18
IUPAC NameN-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C31H32ClN3O5S/c1-35-19-23(25-18-24(13-14-27(25)35)33-30(36)15-20-7-3-4-8-20)16-21-11-12-22(17-28(21)40-2)31(37)34-41(38,39)29-10-6-5-9-26(29)32/h5-6,9-14,17-20H,3-4,7-8,15-16H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyAILQNBFWBWZOJI-UHFFFAOYSA-N
XLogP6.07
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.13
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide (CID 14626860) is N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12.
What is the InChIKey of N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide?
The InChIKey is AILQNBFWBWZOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O5S/c1-35-19-23(25-18-24(13-14-27(25)35)33-30(36)15-20-7-3-4-8-20)16-21-11-12-22(17-28(21)40-2)31(37)34-41(38,39)29-10-6-5-9-26(29)32/h5-6,9-14,17-20H,3-4,7-8,15-16H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide?
N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide has a molecular weight of 594.13 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)sulfonyl-4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 14626860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).