cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate

C31H33N3O6S — CID 69084803

About cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate

cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate (PubChem CID 69084803) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate
• PubChem CID: 69084803
• Molecular Formula: C31H33N3O6S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.21
• IUPAC Name: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate
• SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1c(C)[nH]c2ccc(NC(=O)OC3CCCC3)cc12
• InChI: InChI=1S/C31H33N3O6S/c1-19-8-4-7-11-29(19)41(37,38)34-30(35)22-13-12-21(28(17-22)39-3)16-25-20(2)32-27-15-14-23(18-26(25)27)33-31(36)40-24-9-5-6-10-24/h4,7-8,11-15,17-18,24,32H,5-6,9-10,16H2,1-3H3,(H,33,36)(H,34,35)
• InChIKey: KMOXFLCXNDJQQP-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 126.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate?

The IUPAC name of cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate (CID 69084803) is cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate?

The canonical SMILES for cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1c(C)[nH]c2ccc(NC(=O)OC3CCCC3)cc12.

What is the InChIKey of cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate?

The InChIKey is KMOXFLCXNDJQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-19-8-4-7-11-29(19)41(37,38)34-30(35)22-13-12-21(28(17-22)39-3)16-25-20(2)32-27-15-14-23(18-26(25)27)33-31(36)40-24-9-5-6-10-24/h4,7-8,11-15,17-18,24,32H,5-6,9-10,16H2,1-3H3,(H,33,36)(H,34,35).

What are the key properties of cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate?

cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate has a molecular weight of 575.69 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate is sourced from PubChem (CID 69084803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).