2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

C30H24BrN7O2 — CID 154969546

IUPAC2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESNc1cc(CCc2nc3cccc(C(=O)O)c3n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)ccc1Br
InChIInChI=1S/C30H24BrN7O2/c31-24-14-10-18(16-25(24)32)11-15-27-33-26-7-3-6-23(30(39)40)28(26)38(27)17-19-8-12-20(13-9-19)21-4-1-2-5-22(21)29-34-36-37-35-29/h1-10,12-14,16H,11,15,17,32H2,(H,39,40)(H,34,35,36,37)
InChIKeyKCPOXSARNVLYIJ-UHFFFAOYSA-N
MW594.47 g/mol
LogP5.76
Rot. Bonds8

About 2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 154969546) has the molecular formula C30H24BrN7O2 and a molecular weight of 594.47 g/mol. Its IUPAC name is 2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID154969546
Molecular FormulaC30H24BrN7O2
Molecular Weight594.47 g/mol
Exact Mass593.12
IUPAC Name2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESNc1cc(CCc2nc3cccc(C(=O)O)c3n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)ccc1Br
InChIInChI=1S/C30H24BrN7O2/c31-24-14-10-18(16-25(24)32)11-15-27-33-26-7-3-6-23(30(39)40)28(26)38(27)17-19-8-12-20(13-9-19)21-4-1-2-5-22(21)29-34-36-37-35-29/h1-10,12-14,16H,11,15,17,32H2,(H,39,40)(H,34,35,36,37)
InChIKeyKCPOXSARNVLYIJ-UHFFFAOYSA-N
XLogP5.76
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.47
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
methyl 2-(2-methoxyethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654728
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
methyl 2-(2-methylsulfanylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654729
methyl 2-(methoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654724
pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962932
2-piperidin-1-ylethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962935
benzyl 2-amino-3-methylbutanoate;2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 71502731
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 10460419
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 154969546) is 2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is Nc1cc(CCc2nc3cccc(C(=O)O)c3n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)ccc1Br.
What is the InChIKey of 2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is KCPOXSARNVLYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN7O2/c31-24-14-10-18(16-25(24)32)11-15-27-33-26-7-3-6-23(30(39)40)28(26)38(27)17-19-8-12-20(13-9-19)21-4-1-2-5-22(21)29-34-36-37-35-29/h1-10,12-14,16H,11,15,17,32H2,(H,39,40)(H,34,35,36,37).
What are the key properties of 2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 594.47 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-4-bromophenyl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 154969546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).