2-[3-(4-methoxy-1H-indol-1-yl)propanamido]acetic acid

• ChemBase ID: 223508
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: c12ccn(c1cccc2OC)CCC(=O)NCC(=O)O
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-20-12-4-2-3-11-10(12)5-7-16(11)8-6-13(17)15-9-14(18)19/h2-5,7H,6,8-9H2,1H3,(H,15,17)(H,18,19)
• InChIKey: OQKWKKZQPWUUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxy-1H-indol-1-yl)propanamido]acetic acid
• IUPAC Traditional name: [3-(4-methoxyindol-1-yl)propanamido]acetic acid

Database IDs

• PubChem SID: 164279418
• PubChem CID: 49652277

CALCULATED PROPERTIES

• Acid pKa: 3.9223664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8364194
• LogD (pH = 7.4): -2.454167
• Log P: 0.7477254
• Molar Refractivity: 72.0919 cm^3
• Polarizability: 28.984644 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds