2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide

C29H29ClN2O3S — CID 4846586

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide (PubChem CID 4846586) has the molecular formula C29H29ClN2O3S and a molecular weight of 521.08 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide
• PubChem CID: 4846586
• Molecular Formula: C29H29ClN2O3S
• Molecular Weight: 521.08 g/mol
• Exact Mass: 520.16
• IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide
• SMILES: COc1ccc2c(c1)c(CC(=O)NCCSc1ccc(C)c(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H29ClN2O3S/c1-18-5-11-24(15-19(18)2)36-14-13-31-28(33)17-25-20(3)32(27-12-10-23(35-4)16-26(25)27)29(34)21-6-8-22(30)9-7-21/h5-12,15-16H,13-14,17H2,1-4H3,(H,31,33)
• InChIKey: VRHAWKAUORRNRR-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.08
LogP ≤ 5	6.37
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-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide?

The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide (CID 4846586) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide.

What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide?

The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCCSc1ccc(C)c(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide?

The InChIKey is VRHAWKAUORRNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O3S/c1-18-5-11-24(15-19(18)2)36-14-13-31-28(33)17-25-20(3)32(27-12-10-23(35-4)16-26(25)27)29(34)21-6-8-22(30)9-7-21/h5-12,15-16H,13-14,17H2,1-4H3,(H,31,33).

What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide?

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide has a molecular weight of 521.08 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 4846586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).