5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid

C25H18ClN3O5 — CID 59267838

IUPAC5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc5c(c4)cc(C(=O)O)n5C)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H18ClN3O5/c1-12-3-5-15(9-16(12)23(30)31)34-25-27-19-10-17(18(26)11-20(19)28-25)13-4-6-21-14(7-13)8-22(24(32)33)29(21)2/h3-11H,1-2H3,(H,27,28)(H,30,31)(H,32,33)
InChIKeyUIHWHOCVEBNTKC-UHFFFAOYSA-N
MW475.89 g/mol
LogP5.87
Rot. Bonds5

About 5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid

5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid (PubChem CID 59267838) has the molecular formula C25H18ClN3O5 and a molecular weight of 475.89 g/mol. Its IUPAC name is 5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid
PubChem CID59267838
Molecular FormulaC25H18ClN3O5
Molecular Weight475.89 g/mol
Exact Mass475.09
IUPAC Name5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc5c(c4)cc(C(=O)O)n5C)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H18ClN3O5/c1-12-3-5-15(9-16(12)23(30)31)34-25-27-19-10-17(18(26)11-20(19)28-25)13-4-6-21-14(7-13)8-22(24(32)33)29(21)2/h3-11H,1-2H3,(H,27,28)(H,30,31)(H,32,33)
InChIKeyUIHWHOCVEBNTKC-UHFFFAOYSA-N
XLogP5.87
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid (CID 59267838) is 5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid is Cc1ccc(Oc2nc3cc(-c4ccc5c(c4)cc(C(=O)O)n5C)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid?
The InChIKey is UIHWHOCVEBNTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O5/c1-12-3-5-15(9-16(12)23(30)31)34-25-27-19-10-17(18(26)11-20(19)28-25)13-4-6-21-14(7-13)8-22(24(32)33)29(21)2/h3-11H,1-2H3,(H,27,28)(H,30,31)(H,32,33).
What are the key properties of 5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid?
5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid has a molecular weight of 475.89 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 59267838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).