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

• ChemBase ID: 221768
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)NCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)NCCC(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-21-12-2-3-13-11(10-12)5-8-17(13)9-6-14(18)16-7-4-15(19)20/h2-3,5,8,10H,4,6-7,9H2,1H3,(H,16,18)(H,19,20)
• InChIKey: FTVDHGZSINQITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277678
• PubChem CID: 29148191

CALCULATED PROPERTIES

• Acid pKa: 4.456442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0950125
• LogD (pH = 7.4): -1.859126
• Log P: 0.9847382
• Molar Refractivity: 76.7913 cm^3
• Polarizability: 30.818617 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