1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid

C18H15NO3 — CID 6489279

IUPAC1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid
SMILESCc1ccc(C(=O)Cn2c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C18H15NO3/c1-12-6-8-13(9-7-12)17(20)11-19-15-5-3-2-4-14(15)10-16(19)18(21)22/h2-10H,11H2,1H3,(H,21,22)
InChIKeyVQKDIODBBRPBRA-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.53
Rot. Bonds4

About 1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid

1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid (PubChem CID 6489279) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid
PubChem CID6489279
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid
SMILESCc1ccc(C(=O)Cn2c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C18H15NO3/c1-12-6-8-13(9-7-12)17(20)11-19-15-5-3-2-4-14(15)10-16(19)18(21)22/h2-10H,11H2,1H3,(H,21,22)
InChIKeyVQKDIODBBRPBRA-UHFFFAOYSA-N
XLogP3.53
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid?
The IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid (CID 6489279) is 1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid is Cc1ccc(C(=O)Cn2c(C(=O)O)cc3ccccc32)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid?
The InChIKey is VQKDIODBBRPBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12-6-8-13(9-7-12)17(20)11-19-15-5-3-2-4-14(15)10-16(19)18(21)22/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of 1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid?
1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-2-oxoethyl]indole-2-carboxylic acid is sourced from PubChem (CID 6489279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).