6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid

C25H17Cl2N3O2 — CID 44825260

IUPAC6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H17Cl2N3O2/c26-17-8-6-15(7-9-17)13-30-14-28-22(16-4-2-1-3-5-16)24(30)21-19-11-10-18(27)12-20(19)29-23(21)25(31)32/h1-12,14,29H,13H2,(H,31,32)
InChIKeyQZJRNGXHRQJBJH-UHFFFAOYSA-N
MW462.34 g/mol
LogP6.75
Rot. Bonds5

About 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid

6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid (PubChem CID 44825260) has the molecular formula C25H17Cl2N3O2 and a molecular weight of 462.34 g/mol. Its IUPAC name is 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid
PubChem CID44825260
Molecular FormulaC25H17Cl2N3O2
Molecular Weight462.34 g/mol
Exact Mass461.07
IUPAC Name6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H17Cl2N3O2/c26-17-8-6-15(7-9-17)13-30-14-28-22(16-4-2-1-3-5-16)24(30)21-19-11-10-18(27)12-20(19)29-23(21)25(31)32/h1-12,14,29H,13H2,(H,31,32)
InChIKeyQZJRNGXHRQJBJH-UHFFFAOYSA-N
XLogP6.75
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid (CID 44825260) is 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid?
The InChIKey is QZJRNGXHRQJBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O2/c26-17-8-6-15(7-9-17)13-30-14-28-22(16-4-2-1-3-5-16)24(30)21-19-11-10-18(27)12-20(19)29-23(21)25(31)32/h1-12,14,29H,13H2,(H,31,32).
What are the key properties of 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid?
6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid has a molecular weight of 462.34 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 44825260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).