1-methyl-2-phenylindole-3-carboxylic acid

C16H13NO2 — CID 8899719

IUPAC1-methyl-2-phenylindole-3-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C(=O)O)c2ccccc21
InChIInChI=1S/C16H13NO2/c1-17-13-10-6-5-9-12(13)14(16(18)19)15(17)11-7-3-2-4-8-11/h2-10H,1H3,(H,18,19)
InChIKeyRELJLFYAYAGHEF-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.54
Rot. Bonds2

About 1-methyl-2-phenylindole-3-carboxylic acid

1-methyl-2-phenylindole-3-carboxylic acid (PubChem CID 8899719) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-methyl-2-phenylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-phenylindole-3-carboxylic acid
PubChem CID8899719
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name1-methyl-2-phenylindole-3-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C(=O)O)c2ccccc21
InChIInChI=1S/C16H13NO2/c1-17-13-10-6-5-9-12(13)14(16(18)19)15(17)11-7-3-2-4-8-11/h2-10H,1H3,(H,18,19)
InChIKeyRELJLFYAYAGHEF-UHFFFAOYSA-N
XLogP3.54
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenylindole-3-carboxylic acid?
The IUPAC name of 1-methyl-2-phenylindole-3-carboxylic acid (CID 8899719) is 1-methyl-2-phenylindole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-2-phenylindole-3-carboxylic acid?
The canonical SMILES for 1-methyl-2-phenylindole-3-carboxylic acid is Cn1c(-c2ccccc2)c(C(=O)O)c2ccccc21.
What is the InChIKey of 1-methyl-2-phenylindole-3-carboxylic acid?
The InChIKey is RELJLFYAYAGHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-17-13-10-6-5-9-12(13)14(16(18)19)15(17)11-7-3-2-4-8-11/h2-10H,1H3,(H,18,19).
What are the key properties of 1-methyl-2-phenylindole-3-carboxylic acid?
1-methyl-2-phenylindole-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenylindole-3-carboxylic acid is sourced from PubChem (CID 8899719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).