3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid

• ChemBase ID: 34875
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c1(c(c2c(c(=O)n1CCOC)cccc2)C(=O)O)c1c[nH]c2c1cccc2
• Canonical SMILES: COCCn1c(c2c[nH]c3c2cccc3)c(C(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H18N2O4/c1-27-11-10-23-19(16-12-22-17-9-5-4-6-13(16)17)18(21(25)26)14-7-2-3-8-15(14)20(23)24/h2-9,12,22H,10-11H2,1H3,(H,25,26)
• InChIKey: AQOYTHHXRKBOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxoisoquinoline-4-carboxylic acid
• Synonyms: 3-(1H-Indol-3-yl)-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD12027139
• PubChem SID: 160998182
• PubChem CID: 25219549

CALCULATED PROPERTIES

• Acid pKa: 2.775517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27340382
• LogD (pH = 7.4): -1.1072295
• Log P: 2.388684
• Molar Refractivity: 102.1448 cm^3
• Polarizability: 39.36769 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false