1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 37639
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1cc2c(CCN3CC(CC3=O)C(=O)O)c[nH]c2cc1
• InChI: InChI=1S/C16H18N2O4/c1-22-12-2-3-14-13(7-12)10(8-17-14)4-5-18-9-11(16(20)21)6-15(18)19/h2-3,7-8,11,17H,4-6,9H2,1H3,(H,20,21)
• InChIKey: GJXGBNDQHLFKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12028229
• PubChem SID: 161000946
• PubChem CID: 25220592

CALCULATED PROPERTIES

• Acid pKa: 4.236987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30680197
• LogD (pH = 7.4): -2.0310087
• Log P: 0.9769438
• Molar Refractivity: 80.1578 cm^3
• Polarizability: 31.932465 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false