4-[3-(5-methoxy-1H-indol-1-yl)propanamido]butanoic acid

• ChemBase ID: 223287
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)NCCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-22-13-4-5-14-12(11-13)6-9-18(14)10-7-15(19)17-8-2-3-16(20)21/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,17,19)(H,20,21)
• InChIKey: YWKSNRDTECMKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(5-methoxy-1H-indol-1-yl)propanamido]butanoic acid
• IUPAC Traditional name: 4-[3-(5-methoxyindol-1-yl)propanamido]butanoic acid

Database IDs

• PubChem SID: 164279197
• PubChem CID: 49652114

CALCULATED PROPERTIES

• Acid pKa: 4.4886427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22298451
• LogD (pH = 7.4): -1.5447435
• Log P: 1.2733994
• Molar Refractivity: 81.5463 cm^3
• Polarizability: 32.6573 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds