2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid

C45H38ClFN8O4 — CID 6483231

IUPAC2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESO=C(NC(Cc1cc2ccccc2[nH]1)C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C45H38ClFN8O4/c46-36-22-27(13-18-37(36)47)35-17-12-30(44(56)50-40(45(57)58)24-32-21-28-6-4-5-9-38(28)48-32)20-31(35)25-59-34-15-10-26(11-16-34)43-49-39-23-29(42-51-53-54-52-42)14-19-41(39)55(43)33-7-2-1-3-8-33/h4-6,9-23,33,40,48H,1-3,7-8,24-25H2,(H,50,56)(H,57,58)(H,51,52,53,54)
InChIKeyMZQKNBKROYBKJU-UHFFFAOYSA-N
MW809.30 g/mol
LogP9.33
Rot. Bonds12

About 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid

2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid (PubChem CID 6483231) has the molecular formula C45H38ClFN8O4 and a molecular weight of 809.30 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
PubChem CID6483231
Molecular FormulaC45H38ClFN8O4
Molecular Weight809.30 g/mol
Exact Mass808.27
IUPAC Name2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESO=C(NC(Cc1cc2ccccc2[nH]1)C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C45H38ClFN8O4/c46-36-22-27(13-18-37(36)47)35-17-12-30(44(56)50-40(45(57)58)24-32-21-28-6-4-5-9-38(28)48-32)20-31(35)25-59-34-15-10-26(11-16-34)43-49-39-23-29(42-51-53-54-52-42)14-19-41(39)55(43)33-7-2-1-3-8-33/h4-6,9-23,33,40,48H,1-3,7-8,24-25H2,(H,50,56)(H,57,58)(H,51,52,53,54)
InChIKeyMZQKNBKROYBKJU-UHFFFAOYSA-N
XLogP9.33
TPSA163.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.30
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid with MolForge

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Related Compounds

2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845436
2-[4-[[2-(4-Chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845616
2-[4-[[2-(4-Chlorophenyl)-5-(isopropylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845617
2-[4-[[2-(4-Chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845618
2-[4-[[2-(4-Chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845799
2-[4-(4-benzylcarbamoyl-4''-chlorobiphenyl-2-ylmethoxy)phenyl]-1-cyclohexyl-1H-benzimidazole-5-carboxylic acid
CID 11845102
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
2-[4-[[5-(Acetylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 76309508
4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
CID 6483204
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
N-(3-amino-3-oxo-propyl)-4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide
CID 6483232

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid (CID 6483231) is 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid is O=C(NC(Cc1cc2ccccc2[nH]1)C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The InChIKey is MZQKNBKROYBKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38ClFN8O4/c46-36-22-27(13-18-37(36)47)35-17-12-30(44(56)50-40(45(57)58)24-32-21-28-6-4-5-9-38(28)48-32)20-31(35)25-59-34-15-10-26(11-16-34)43-49-39-23-29(42-51-53-54-52-42)14-19-41(39)55(43)33-7-2-1-3-8-33/h4-6,9-23,33,40,48H,1-3,7-8,24-25H2,(H,50,56)(H,57,58)(H,51,52,53,54).
What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid has a molecular weight of 809.30 g/mol, XLogP of 9.33, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 6483231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).