5-methyl-3-phenyl-1H-indole-2-carboxylic acid

C16H13NO2 — CID 647749

IUPAC5-methyl-3-phenyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1
InChIInChI=1S/C16H13NO2/c1-10-7-8-13-12(9-10)14(15(17-13)16(18)19)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,18,19)
InChIKeyRXFTYAQFRROLFJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.84
Rot. Bonds2

About 5-methyl-3-phenyl-1H-indole-2-carboxylic acid

5-methyl-3-phenyl-1H-indole-2-carboxylic acid (PubChem CID 647749) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-methyl-3-phenyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-phenyl-1H-indole-2-carboxylic acid
PubChem CID647749
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name5-methyl-3-phenyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1
InChIInChI=1S/C16H13NO2/c1-10-7-8-13-12(9-10)14(15(17-13)16(18)19)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,18,19)
InChIKeyRXFTYAQFRROLFJ-UHFFFAOYSA-N
XLogP3.84
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-methyl-3-phenyl-1H-indole-2-carboxylic acid (CID 647749) is 5-methyl-3-phenyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-phenyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-phenyl-1H-indole-2-carboxylic acid is Cc1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1.
What is the InChIKey of 5-methyl-3-phenyl-1H-indole-2-carboxylic acid?
The InChIKey is RXFTYAQFRROLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-10-7-8-13-12(9-10)14(15(17-13)16(18)19)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,18,19).
What are the key properties of 5-methyl-3-phenyl-1H-indole-2-carboxylic acid?
5-methyl-3-phenyl-1H-indole-2-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 647749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).