[3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid

C36H34N4O6 — CID 142636000

About [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid

[3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid (PubChem CID 142636000) has the molecular formula C36H34N4O6 and a molecular weight of 618.69 g/mol. Its IUPAC name is [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid
• PubChem CID: 142636000
• Molecular Formula: C36H34N4O6
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.25
• IUPAC Name: [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid
• SMILES: Cc1cc(C)cc(-c2[nH]c3ccc(NC(=O)O)cc3c2C(=O)C(=O)N(CCCCc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)c1
• InChI: InChI=1S/C36H34N4O6/c1-23-18-24(2)20-27(19-23)33-32(30-21-28(37-36(43)44)13-16-31(30)38-33)34(41)35(42)39(22-26-9-4-3-5-10-26)17-7-6-8-25-11-14-29(15-12-25)40(45)46/h3-5,9-16,18-21,37-38H,6-8,17,22H2,1-2H3,(H,43,44)
• InChIKey: RJMGJJSXRVFMGY-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 145.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid?

The IUPAC name of [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid (CID 142636000) is [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid.

What is the SMILES notation for [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid?

The canonical SMILES for [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid is Cc1cc(C)cc(-c2[nH]c3ccc(NC(=O)O)cc3c2C(=O)C(=O)N(CCCCc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)c1.

What is the InChIKey of [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid?

The InChIKey is RJMGJJSXRVFMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O6/c1-23-18-24(2)20-27(19-23)33-32(30-21-28(37-36(43)44)13-16-31(30)38-33)34(41)35(42)39(22-26-9-4-3-5-10-26)17-7-6-8-25-11-14-29(15-12-25)40(45)46/h3-5,9-16,18-21,37-38H,6-8,17,22H2,1-2H3,(H,43,44).

What are the key properties of [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid?

[3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid has a molecular weight of 618.69 g/mol, XLogP of 7.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[benzyl-[4-(4-nitrophenyl)butyl]amino]-2-oxoacetyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]carbamic acid is sourced from PubChem (CID 142636000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).