2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C20H18N2O3 — CID 3239031

IUPAC2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1cn(C)c2ccccc12
InChIInChI=1S/C20H18N2O3/c1-21-11-15(12-7-5-6-10-16(12)21)18-17(20(24)25)13-8-3-4-9-14(13)19(23)22(18)2/h3-11,17-18H,1-2H3,(H,24,25)
InChIKeySJIYYDALBFKPSZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.17
Rot. Bonds2

About 2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 3239031) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID3239031
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1cn(C)c2ccccc12
InChIInChI=1S/C20H18N2O3/c1-21-11-15(12-7-5-6-10-16(12)21)18-17(20(24)25)13-8-3-4-9-14(13)19(23)22(18)2/h3-11,17-18H,1-2H3,(H,24,25)
InChIKeySJIYYDALBFKPSZ-UHFFFAOYSA-N
XLogP3.17
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 3239031) is 2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CN1C(=O)c2ccccc2C(C(=O)O)C1c1cn(C)c2ccccc12.
What is the InChIKey of 2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is SJIYYDALBFKPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-21-11-15(12-7-5-6-10-16(12)21)18-17(20(24)25)13-8-3-4-9-14(13)19(23)22(18)2/h3-11,17-18H,1-2H3,(H,24,25).
What are the key properties of 2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 3239031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).