3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid

C22H17NO2 — CID 68762875

IUPAC3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-c3cc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C22H17NO2/c1-14-6-8-15(9-7-14)17-10-18(12-19(11-17)22(24)25)21-13-16-4-2-3-5-20(16)23-21/h2-13,23H,1H3,(H,24,25)
InChIKeyHDBAHCJXFOXBCD-UHFFFAOYSA-N
MW327.38 g/mol
LogP5.51
Rot. Bonds3

About 3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid

3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid (PubChem CID 68762875) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid
PubChem CID68762875
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-c3cc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C22H17NO2/c1-14-6-8-15(9-7-14)17-10-18(12-19(11-17)22(24)25)21-13-16-4-2-3-5-20(16)23-21/h2-13,23H,1H3,(H,24,25)
InChIKeyHDBAHCJXFOXBCD-UHFFFAOYSA-N
XLogP5.51
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid?
The IUPAC name of 3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid (CID 68762875) is 3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid.
What is the SMILES notation for 3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid?
The canonical SMILES for 3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid is Cc1ccc(-c2cc(C(=O)O)cc(-c3cc4ccccc4[nH]3)c2)cc1.
What is the InChIKey of 3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid?
The InChIKey is HDBAHCJXFOXBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-14-6-8-15(9-7-14)17-10-18(12-19(11-17)22(24)25)21-13-16-4-2-3-5-20(16)23-21/h2-13,23H,1H3,(H,24,25).
What are the key properties of 3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid?
3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 68762875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).