4-(1-methyl-2-phenylindol-3-yl)benzoic acid

C22H17NO2 — CID 13409301

IUPAC4-(1-methyl-2-phenylindol-3-yl)benzoic acid
SMILESCn1c(-c2ccccc2)c(-c2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C22H17NO2/c1-23-19-10-6-5-9-18(19)20(21(23)16-7-3-2-4-8-16)15-11-13-17(14-12-15)22(24)25/h2-14H,1H3,(H,24,25)
InChIKeyYPYAUCOUDSKTFM-UHFFFAOYSA-N
MW327.38 g/mol
LogP5.21
Rot. Bonds3

About 4-(1-methyl-2-phenylindol-3-yl)benzoic acid

4-(1-methyl-2-phenylindol-3-yl)benzoic acid (PubChem CID 13409301) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-(1-methyl-2-phenylindol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-methyl-2-phenylindol-3-yl)benzoic acid
PubChem CID13409301
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name4-(1-methyl-2-phenylindol-3-yl)benzoic acid
SMILESCn1c(-c2ccccc2)c(-c2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C22H17NO2/c1-23-19-10-6-5-9-18(19)20(21(23)16-7-3-2-4-8-16)15-11-13-17(14-12-15)22(24)25/h2-14H,1H3,(H,24,25)
InChIKeyYPYAUCOUDSKTFM-UHFFFAOYSA-N
XLogP5.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2-phenylindol-3-yl)benzoic acid?
The IUPAC name of 4-(1-methyl-2-phenylindol-3-yl)benzoic acid (CID 13409301) is 4-(1-methyl-2-phenylindol-3-yl)benzoic acid.
What is the SMILES notation for 4-(1-methyl-2-phenylindol-3-yl)benzoic acid?
The canonical SMILES for 4-(1-methyl-2-phenylindol-3-yl)benzoic acid is Cn1c(-c2ccccc2)c(-c2ccc(C(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-(1-methyl-2-phenylindol-3-yl)benzoic acid?
The InChIKey is YPYAUCOUDSKTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-23-19-10-6-5-9-18(19)20(21(23)16-7-3-2-4-8-16)15-11-13-17(14-12-15)22(24)25/h2-14H,1H3,(H,24,25).
What are the key properties of 4-(1-methyl-2-phenylindol-3-yl)benzoic acid?
4-(1-methyl-2-phenylindol-3-yl)benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2-phenylindol-3-yl)benzoic acid is sourced from PubChem (CID 13409301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).