4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid

C46H38N8O8 — CID 91430571

About 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid

4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid (PubChem CID 91430571) has the molecular formula C46H38N8O8 and a molecular weight of 830.86 g/mol. Its IUPAC name is 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid
• PubChem CID: 91430571
• Molecular Formula: C46H38N8O8
• Molecular Weight: 830.86 g/mol
• Exact Mass: 830.28
• IUPAC Name: 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid
• SMILES: CNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.NC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1
• InChI: InChI=1S/C25H24N4O3.C21H14N4O5/c1-26-15-4-16-27-24(30)18-9-7-17(8-10-18)23-21-5-2-3-6-22(21)29(28-23)20-13-11-19(12-14-20)25(31)32;22-20(26)13-3-1-12(2-4-13)19-17-11-16(25(29)30)9-10-18(17)24(23-19)15-7-5-14(6-8-15)21(27)28/h2-3,5-14,26H,4,15-16H2,1H3,(H,27,30)(H,31,32);1-11H,(H2,22,26)(H,27,28)
• InChIKey: AMVMQIMGUTZFHY-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 237.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.86
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid?

The IUPAC name of 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid (CID 91430571) is 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid is CNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.NC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.

What is the InChIKey of 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid?

The InChIKey is AMVMQIMGUTZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3.C21H14N4O5/c1-26-15-4-16-27-24(30)18-9-7-17(8-10-18)23-21-5-2-3-6-22(21)29(28-23)20-13-11-19(12-14-20)25(31)32;22-20(26)13-3-1-12(2-4-13)19-17-11-16(25(29)30)9-10-18(17)24(23-19)15-7-5-14(6-8-15)21(27)28/h2-3,5-14,26H,4,15-16H2,1H3,(H,27,30)(H,31,32);1-11H,(H2,22,26)(H,27,28).

What are the key properties of 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid?

4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid has a molecular weight of 830.86 g/mol, XLogP of 7.13, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid is sourced from PubChem (CID 91430571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).