(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-4-methylpentanoic acid

• ChemBase ID: 211639
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C17H22N2O4/c1-10(2)7-13(17(21)22)18-16(20)15-9-11-8-12(23-4)5-6-14(11)19(15)3/h5-6,8-10,13H,7H2,1-4H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: GLAFRJJPFZLGMN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164267549
• PubChem CID: 7069958

CALCULATED PROPERTIES

• Acid pKa: 3.829231
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7592161
• LogD (pH = 7.4): -0.815528
• Log P: 2.4331877
• Molar Refractivity: 86.6091 cm^3
• Polarizability: 34.210484 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds