5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C25H21ClFN3O4 — CID 123642378

IUPAC5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3c([nH]2)CC(Cl)C(c2cc4ccn(CCO)c4cc2F)=C3)cc1C(=O)O
InChIInChI=1S/C25H21ClFN3O4/c1-13-2-3-15(9-16(13)24(32)33)34-25-28-21-10-17(19(26)11-22(21)29-25)18-8-14-4-5-30(6-7-31)23(14)12-20(18)27/h2-5,8-10,12,19,31H,6-7,11H2,1H3,(H,28,29)(H,32,33)
InChIKeyXDQFRJCTCWEOIG-UHFFFAOYSA-N
MW481.91 g/mol
LogP5.00
Rot. Bonds6

About 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 123642378) has the molecular formula C25H21ClFN3O4 and a molecular weight of 481.91 g/mol. Its IUPAC name is 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID123642378
Molecular FormulaC25H21ClFN3O4
Molecular Weight481.91 g/mol
Exact Mass481.12
IUPAC Name5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3c([nH]2)CC(Cl)C(c2cc4ccn(CCO)c4cc2F)=C3)cc1C(=O)O
InChIInChI=1S/C25H21ClFN3O4/c1-13-2-3-15(9-16(13)24(32)33)34-25-28-21-10-17(19(26)11-22(21)29-25)18-8-14-4-5-30(6-7-31)23(14)12-20(18)27/h2-5,8-10,12,19,31H,6-7,11H2,1H3,(H,28,29)(H,32,33)
InChIKeyXDQFRJCTCWEOIG-UHFFFAOYSA-N
XLogP5.00
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-((6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl)oxy)-2-methylbenzoic acid
CID 45256693
5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
CID 60171744
5-({6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)-1H-indol-5-yl]-1H-benzimidazol-2-yl}oxy)-2-methylbenzoic acid
CID 45256692
5-[4,6-Difluoro-5-(1-methyl-1H-indol-5-yl)-1H-benzoimidazol-2-yloxy]-2-methyl-benzoic acid
CID 45256863
5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267517
5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267620
5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267741
5-[[4,6-difluoro-5-(1-methyl-2,3-dihydroindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267805
5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267832
5-[1-Biphenyl-4-ylmethyl-4,6-difluoro-5-(1-methyl-1H-indol-5-yl)-1H-benzoimidazol-2-yloxy]-2-methyl-benzoic acid methyl ester
CID 68573967
5-[4,6-Difluoro-5-(1-methyl-1H-indol-5-yl)-1H-benzoimidazol-2-yloxy]-2-methyl-benzoic acid methyl ester
CID 68659475
5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
CID 68659484

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 123642378) is 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3c([nH]2)CC(Cl)C(c2cc4ccn(CCO)c4cc2F)=C3)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is XDQFRJCTCWEOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4/c1-13-2-3-15(9-16(13)24(32)33)34-25-28-21-10-17(19(26)11-22(21)29-25)18-8-14-4-5-30(6-7-31)23(14)12-20(18)27/h2-5,8-10,12,19,31H,6-7,11H2,1H3,(H,28,29)(H,32,33).
What are the key properties of 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 481.91 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6,7-dihydro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 123642378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).