3-[3-(7-methoxy-1H-indol-1-yl)propanamido]propanoic acid

• ChemBase ID: 223808
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)NCCC(=O)O
• Canonical SMILES: COc1cccc2c1n(CCC(=O)NCCC(=O)O)cc2
• InChI: InChI=1S/C15H18N2O4/c1-21-12-4-2-3-11-6-9-17(15(11)12)10-7-13(18)16-8-5-14(19)20/h2-4,6,9H,5,7-8,10H2,1H3,(H,16,18)(H,19,20)
• InChIKey: SAXKFVITJGXJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(7-methoxy-1H-indol-1-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-[3-(7-methoxyindol-1-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164279718
• PubChem CID: 49652505

CALCULATED PROPERTIES

• Acid pKa: 4.3914337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15475477
• LogD (pH = 7.4): -1.9098535
• Log P: 0.9847382
• Molar Refractivity: 76.7913 cm^3
• Polarizability: 30.824772 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