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

• ChemBase ID: 211719
• 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)CC(C)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)O)CC(C)C)OC
• InChI: InChI=1S/C18H24N2O5/c1-10(2)8-12(18(22)23)19-17(21)13-9-11-14(24-4)6-7-15(25-5)16(11)20(13)3/h6-7,9-10,12H,8H2,1-5H3,(H,19,21)(H,22,23)/t12-/m0/s1
• InChIKey: LMSZZRYBDDPYGO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267629
• PubChem CID: 7069966

CALCULATED PROPERTIES

• Acid pKa: 3.5566986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3384036
• LogD (pH = 7.4): -1.0821514
• Log P: 2.2755165
• Molar Refractivity: 93.0723 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