3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid

C36H31N7O3 — CID 6483282

IUPAC3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3ccccc3[nH]2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C36H31N7O3/c44-36(45)25-12-16-29(31-19-23-6-4-5-9-30(23)37-31)26(18-25)21-46-28-14-10-22(11-15-28)35-38-32-20-24(34-39-41-42-40-34)13-17-33(32)43(35)27-7-2-1-3-8-27/h4-6,9-20,27,37H,1-3,7-8,21H2,(H,44,45)(H,39,40,41,42)
InChIKeyXOTXEKQXGINFLF-UHFFFAOYSA-N
MW609.69 g/mol
LogP7.81
Rot. Bonds8

About 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid (PubChem CID 6483282) has the molecular formula C36H31N7O3 and a molecular weight of 609.69 g/mol. Its IUPAC name is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid
PubChem CID6483282
Molecular FormulaC36H31N7O3
Molecular Weight609.69 g/mol
Exact Mass609.25
IUPAC Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3ccccc3[nH]2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C36H31N7O3/c44-36(45)25-12-16-29(31-19-23-6-4-5-9-30(23)37-31)26(18-25)21-46-28-14-10-22(11-15-28)35-38-32-20-24(34-39-41-42-40-34)13-17-33(32)43(35)27-7-2-1-3-8-27/h4-6,9-20,27,37H,1-3,7-8,21H2,(H,44,45)(H,39,40,41,42)
InChIKeyXOTXEKQXGINFLF-UHFFFAOYSA-N
XLogP7.81
TPSA134.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(Biphenyl-3-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956782
2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 162675969
4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluoro-phenoxy]methyl]benzoic acid
CID 16074326
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-fluorophenyl)benzoic acid
CID 6483198
4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
CID 6483204
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid
CID 6483205
2-[[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 6483229
2-[[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 6483230
2-[[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
CID 6483231
4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-(3-hydroxypropyl)benzamide
CID 6483251
tert-butyl 2-[[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate
CID 6483258
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
CID 6483303

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid?
The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid (CID 6483282) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid.
What is the SMILES notation for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid?
The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid is O=C(O)c1ccc(-c2cc3ccccc3[nH]2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid?
The InChIKey is XOTXEKQXGINFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N7O3/c44-36(45)25-12-16-29(31-19-23-6-4-5-9-30(23)37-31)26(18-25)21-46-28-14-10-22(11-15-28)35-38-32-20-24(34-39-41-42-40-34)13-17-33(32)43(35)27-7-2-1-3-8-27/h4-6,9-20,27,37H,1-3,7-8,21H2,(H,44,45)(H,39,40,41,42).
What are the key properties of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid?
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid has a molecular weight of 609.69 g/mol, XLogP of 7.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic acid is sourced from PubChem (CID 6483282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).