(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylpentanoic acid

• ChemBase ID: 212513
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)O)C(CC)C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1cc2c(n1C)c(OC)ccc2OC)C
• InChI: InChI=1S/C18H24N2O5/c1-6-10(2)15(18(22)23)19-17(21)12-9-11-13(24-4)7-8-14(25-5)16(11)20(12)3/h7-10,15H,6H2,1-5H3,(H,19,21)(H,22,23)/t10?,15-/m0/s1
• InChIKey: QYNIJIWNWAOKAI-WRXSAAJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164268423
• PubChem CID: 16404502

CALCULATED PROPERTIES

• Acid pKa: 3.5530121
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4127969
• LogD (pH = 7.4): -1.0054015
• Log P: 2.3534703
• Molar Refractivity: 92.9953 cm^3
• Polarizability: 36.7501 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds