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

C30H22ClN9O9 — CID 175281924

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

5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]indole-1,2-dicarboxylic acid (PubChem CID 175281924) has the molecular formula C30H22ClN9O9 and a molecular weight of 688.01 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]indole-1,2-dicarboxylic 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]indole-1,2-dicarboxylic acid
• PubChem CID: 175281924
• Molecular Formula: C30H22ClN9O9
• Molecular Weight: 688.01 g/mol
• Exact Mass: 687.12
• IUPAC Name: 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]indole-1,2-dicarboxylic acid
• SMILES: O=C(O)c1cc2cc(NC(=O)C(Cc3ccc([N+](=O)[O-])cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)O
• InChI: InChI=1S/C30H22ClN9O9/c31-18-3-7-22(38-15-32-34-35-38)23(14-18)36-9-10-37(28(43)27(36)42)24(11-16-1-5-20(6-2-16)40(48)49)26(41)33-19-4-8-21-17(12-19)13-25(29(44)45)39(21)30(46)47/h1-8,12-15,24H,9-11H2,(H,33,41)(H,44,45)(H,46,47)
• InChIKey: OIEVATKCOQNNBB-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 235.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.01
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]indole-1,2-dicarboxylic 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]indole-1,2-dicarboxylic acid (CID 175281924) is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]indole-1,2-dicarboxylic 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]indole-1,2-dicarboxylic 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]indole-1,2-dicarboxylic acid is O=C(O)c1cc2cc(NC(=O)C(Cc3ccc([N+](=O)[O-])cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)O.

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]indole-1,2-dicarboxylic acid?

The InChIKey is OIEVATKCOQNNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN9O9/c31-18-3-7-22(38-15-32-34-35-38)23(14-18)36-9-10-37(28(43)27(36)42)24(11-16-1-5-20(6-2-16)40(48)49)26(41)33-19-4-8-21-17(12-19)13-25(29(44)45)39(21)30(46)47/h1-8,12-15,24H,9-11H2,(H,33,41)(H,44,45)(H,46,47).

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]indole-1,2-dicarboxylic acid?

5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]indole-1,2-dicarboxylic acid has a molecular weight of 688.01 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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]indole-1,2-dicarboxylic acid is sourced from PubChem (CID 175281924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).