2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide

C27H30ClN3O4S — CID 30217141

About 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide

2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide (PubChem CID 30217141) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide
• PubChem CID: 30217141
• Molecular Formula: C27H30ClN3O4S
• Molecular Weight: 528.07 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide
• SMILES: COc1ccc(N(CC(=O)NCCCN2CCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1Cl
• InChI: InChI=1S/C27H30ClN3O4S/c1-20-8-11-23(12-9-20)36(33,34)31(22-10-13-26(35-2)24(28)18-22)19-27(32)29-15-5-16-30-17-14-21-6-3-4-7-25(21)30/h3-4,6-13,18H,5,14-17,19H2,1-2H3,(H,29,32)
• InChIKey: QXEXCNHPSNVVSN-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.07
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide?

The IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide (CID 30217141) is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide.

What is the SMILES notation for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide?

The canonical SMILES for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide is COc1ccc(N(CC(=O)NCCCN2CCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1Cl.

What is the InChIKey of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide?

The InChIKey is QXEXCNHPSNVVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-20-8-11-23(12-9-20)36(33,34)31(22-10-13-26(35-2)24(28)18-22)19-27(32)29-15-5-16-30-17-14-21-6-3-4-7-25(21)30/h3-4,6-13,18H,5,14-17,19H2,1-2H3,(H,29,32).

What are the key properties of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide?

2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide has a molecular weight of 528.07 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide is sourced from PubChem (CID 30217141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).