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

• ChemBase ID: 223489
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c12ccn(c1cccc2OC)CCC(=O)NCCC(=O)O
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)NCCC(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-21-13-4-2-3-12-11(13)6-9-17(12)10-7-14(18)16-8-5-15(19)20/h2-4,6,9H,5,7-8,10H2,1H3,(H,16,18)(H,19,20)
• InChIKey: ZAPJIGHCRVSZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279399
• PubChem CID: 49652265

CALCULATED PROPERTIES

• Acid pKa: 4.4660263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08626216
• LogD (pH = 7.4): -1.85151
• Log P: 0.9847382
• Molar Refractivity: 76.7913 cm^3
• Polarizability: 30.822428 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds