2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid

C34H26N10O4 — CID 139212870

IUPAC2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid
SMILESNc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1-n1ccnc1.Nc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1-n1ccnc1
InChIInChI=1S/2C17H13N5O2/c2*18-12-7-10(2-4-15(12)22-6-5-19-9-22)16-20-13-3-1-11(17(23)24)8-14(13)21-16/h2*1-9H,18H2,(H,20,21)(H,23,24)
InChIKeyJRFDKPIWSMWXPS-UHFFFAOYSA-N
MW638.65 g/mol
LogP5.39
Rot. Bonds6

About 2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid

2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 139212870) has the molecular formula C34H26N10O4 and a molecular weight of 638.65 g/mol. Its IUPAC name is 2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID139212870
Molecular FormulaC34H26N10O4
Molecular Weight638.65 g/mol
Exact Mass638.21
IUPAC Name2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid
SMILESNc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1-n1ccnc1.Nc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1-n1ccnc1
InChIInChI=1S/2C17H13N5O2/c2*18-12-7-10(2-4-15(12)22-6-5-19-9-22)16-20-13-3-1-11(17(23)24)8-14(13)21-16/h2*1-9H,18H2,(H,20,21)(H,23,24)
InChIKeyJRFDKPIWSMWXPS-UHFFFAOYSA-N
XLogP5.39
TPSA219.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 55.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]carbamoyl}-2-(5-carbamimidoyl-1H-indol-3-yl)ethyl)benzoic acid
CID 10325481
2-[4-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 46927844
2-[5-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 127053315
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
1-[2-(Dimethylamino)ethyl]-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76281184
2-[5-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511757
2-[5-[[4-Methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515727
2-[5-[[2-Butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155524875
2-[5-[[4-Methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155530112
2-[5-[[2-Ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155530608
2-[5-[[2-Ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155534454
2-[5-[[6-(Benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155541212

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid (CID 139212870) is 2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid is Nc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1-n1ccnc1.Nc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1-n1ccnc1.
What is the InChIKey of 2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is JRFDKPIWSMWXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13N5O2/c2*18-12-7-10(2-4-15(12)22-6-5-19-9-22)16-20-13-3-1-11(17(23)24)8-14(13)21-16/h2*1-9H,18H2,(H,20,21)(H,23,24).
What are the key properties of 2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid?
2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 638.65 g/mol, XLogP of 5.39, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-imidazol-1-ylphenyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139212870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).