4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid

C24H17N5O3 — CID 86297164

IUPAC4-[[3-(benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid
SMILESC1=CC=C2C(=C1)N=CN2C3=CC=CC(=C3)C(=O)NC4=CC(=C(C=C4)C(=O)O)N5C=CN=C5
InChIInChI=1S/C24H17N5O3/c30-23(27-17-8-9-19(24(31)32)22(13-17)28-11-10-25-14-28)16-4-3-5-18(12-16)29-15-26-20-6-1-2-7-21(20)29/h1-15H,(H,27,30)(H,31,32)
InChIKeyXEXOLFZKZDWFQU-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.20
Rot. Bonds5

About 4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid

4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid (PubChem CID 86297164) has the molecular formula C24H17N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 4-[[3-(benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid.

Molecular Properties

Compound Name4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid
PubChem CID86297164
Molecular FormulaC24H17N5O3
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name4-[[3-(benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid
SMILESC1=CC=C2C(=C1)N=CN2C3=CC=CC(=C3)C(=O)NC4=CC(=C(C=C4)C(=O)O)N5C=CN=C5
InChIInChI=1S/C24H17N5O3/c30-23(27-17-8-9-19(24(31)32)22(13-17)28-11-10-25-14-28)16-4-3-5-18(12-16)29-15-26-20-6-1-2-7-21(20)29/h1-15H,(H,27,30)(H,31,32)
InChIKeyXEXOLFZKZDWFQU-UHFFFAOYSA-N
XLogP3.20
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity691

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid?
The IUPAC name of 4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid (CID 86297164) is 4-[[3-(benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid.
What is the SMILES notation for 4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid?
The canonical SMILES for 4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid is C1=CC=C2C(=C1)N=CN2C3=CC=CC(=C3)C(=O)NC4=CC(=C(C=C4)C(=O)O)N5C=CN=C5.
What is the InChIKey of 4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid?
The InChIKey is XEXOLFZKZDWFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3/c30-23(27-17-8-9-19(24(31)32)22(13-17)28-11-10-25-14-28)16-4-3-5-18(12-16)29-15-26-20-6-1-2-7-21(20)29/h1-15H,(H,27,30)(H,31,32).
What are the key properties of 4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid?
4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid has a molecular weight of 423.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid is sourced from PubChem (CID 86297164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).