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

• ChemBase ID: 224067
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c12ccn(c1cccc2OC)CCC(=O)NCCCC(=O)O
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-22-14-5-2-4-13-12(14)7-10-18(13)11-8-15(19)17-9-3-6-16(20)21/h2,4-5,7,10H,3,6,8-9,11H2,1H3,(H,17,19)(H,20,21)
• InChIKey: IVRFGYOLBYBJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279977
• PubChem CID: 49652707

CALCULATED PROPERTIES

• Acid pKa: 4.502647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23568535
• LogD (pH = 7.4): -1.5334407
• Log P: 1.2733994
• Molar Refractivity: 81.5463 cm^3
• Polarizability: 32.661125 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