5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid

C30H24ClN9O7 — CID 175282483

About 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid

5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 175282483) has the molecular formula C30H24ClN9O7 and a molecular weight of 658.03 g/mol. Its IUPAC name is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid
• PubChem CID: 175282483
• Molecular Formula: C30H24ClN9O7
• Molecular Weight: 658.03 g/mol
• Exact Mass: 657.15
• IUPAC Name: 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid
• SMILES: Cn1c(C(=O)O)cc2cc(NC(=O)C(Cc3ccc([N+](=O)[O-])cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc21
• InChI: InChI=1S/C30H24ClN9O7/c1-36-22-9-5-20(13-18(22)14-26(36)30(44)45)33-27(41)25(12-17-2-6-21(7-3-17)40(46)47)38-11-10-37(28(42)29(38)43)24-15-19(31)4-8-23(24)39-16-32-34-35-39/h2-9,13-16,25H,10-12H2,1H3,(H,33,41)(H,44,45)
• InChIKey: VMKRTLPBWCORCL-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 198.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.03
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid?

The IUPAC name of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid (CID 175282483) is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid.

What is the SMILES notation for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid?

The canonical SMILES for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C(Cc3ccc([N+](=O)[O-])cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc21.

What is the InChIKey of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid?

The InChIKey is VMKRTLPBWCORCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN9O7/c1-36-22-9-5-20(13-18(22)14-26(36)30(44)45)33-27(41)25(12-17-2-6-21(7-3-17)40(46)47)38-11-10-37(28(42)29(38)43)24-15-19(31)4-8-23(24)39-16-32-34-35-39/h2-9,13-16,25H,10-12H2,1H3,(H,33,41)(H,44,45).

What are the key properties of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid?

5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 658.03 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 175282483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).