(3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 216851
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: N1([C@@H](Cc2c(C1)cc(c(c2)OC)OC)C(=O)O)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2CN(C(=O)CCc3c[nH]c4c3cccc4)[C@@H](Cc2cc1OC)C(=O)O
• InChI: InChI=1S/C23H24N2O5/c1-29-20-10-15-9-19(23(27)28)25(13-16(15)11-21(20)30-2)22(26)8-7-14-12-24-18-6-4-3-5-17(14)18/h3-6,10-12,19,24H,7-9,13H2,1-2H3,(H,27,28)/t19-/m0/s1
• InChIKey: VYPZDXUVRGZVSW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 164272761
• PubChem CID: 8016387

CALCULATED PROPERTIES

• Acid pKa: 3.6805413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1160824
• LogD (pH = 7.4): -0.37951782
• Log P: 2.933693
• Molar Refractivity: 111.3472 cm^3
• Polarizability: 44.03333 Å^3
• Polar Surface Area: 91.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds