2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide

C32H24ClN5O8 — CID 10146114

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide (PubChem CID 10146114) has the molecular formula C32H24ClN5O8 and a molecular weight of 642.02 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide
• PubChem CID: 10146114
• Molecular Formula: C32H24ClN5O8
• Molecular Weight: 642.02 g/mol
• Exact Mass: 641.13
• IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide
• SMILES: COc1ccc2c(c1)c(CC(=O)N(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H24ClN5O8/c1-19-27(28-17-26(46-2)15-16-29(28)35(19)31(40)20-3-5-21(33)6-4-20)18-30(39)36(23-11-13-25(14-12-23)38(44)45)32(41)34-22-7-9-24(10-8-22)37(42)43/h3-17H,18H2,1-2H3,(H,34,41)
• InChIKey: LPAGFVRDDKXONA-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 166.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.02
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide?

The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide (CID 10146114) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide.

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

The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide is COc1ccc2c(c1)c(CC(=O)N(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1.

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

The InChIKey is LPAGFVRDDKXONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN5O8/c1-19-27(28-17-26(46-2)15-16-29(28)35(19)31(40)20-3-5-21(33)6-4-20)18-30(39)36(23-11-13-25(14-12-23)38(44)45)32(41)34-22-7-9-24(10-8-22)37(42)43/h3-17H,18H2,1-2H3,(H,34,41).

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

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide has a molecular weight of 642.02 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide is sourced from PubChem (CID 10146114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).