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

C32H24ClN5O8 — CID 89230315

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

2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide (PubChem CID 89230315) has the molecular formula C32H24ClN5O8 and a molecular weight of 642.02 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide
• PubChem CID: 89230315
• Molecular Formula: C32H24ClN5O8
• Molecular Weight: 642.02 g/mol
• Exact Mass: 641.13
• IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide
• SMILES: Cc1c(CC(=O)N(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)c2cc(CO)ccc2n1C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H24ClN5O8/c1-19-27(28-16-20(18-39)2-15-29(28)35(19)31(41)21-3-5-22(33)6-4-21)17-30(40)36(24-11-13-26(14-12-24)38(45)46)32(42)34-23-7-9-25(10-8-23)37(43)44/h2-16,39H,17-18H2,1H3,(H,34,42)
• InChIKey: IURRCBFAMQDBRX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 177.92 Ų
• H-Bond Donors: 2
• 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	6.41
H-Bond Donors ≤ 5	2
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-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide?

The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide (CID 89230315) is 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide.

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

The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide is Cc1c(CC(=O)N(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)c2cc(CO)ccc2n1C(=O)c1ccc(Cl)cc1.

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

The InChIKey is IURRCBFAMQDBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN5O8/c1-19-27(28-16-20(18-39)2-15-29(28)35(19)31(41)21-3-5-22(33)6-4-21)17-30(40)36(24-11-13-26(14-12-24)38(45)46)32(42)34-23-7-9-25(10-8-23)37(43)44/h2-16,39H,17-18H2,1H3,(H,34,42).

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

2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide has a molecular weight of 642.02 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide is sourced from PubChem (CID 89230315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).