(2S)-2-[(5,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoic acid

• ChemBase ID: 211804
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: c1(n(c2c(c1)cc(c(c2)OC)OC)C)C(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)cc(n2C)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H22N2O5/c1-9(2)15(17(21)22)18-16(20)12-6-10-7-13(23-4)14(24-5)8-11(10)19(12)3/h6-9,15H,1-5H3,(H,18,20)(H,21,22)/t15-/m0/s1
• InChIKey: QLDSPYJQWXVXON-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(5,6-dimethoxy-1-methylindol-2-yl)formamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164267714
• PubChem CID: 7069975

CALCULATED PROPERTIES

• Acid pKa: 3.481191
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10086293
• LogD (pH = 7.4): -1.4720205
• Log P: 1.9089016
• Molar Refractivity: 88.3943 cm^3
• Polarizability: 34.905727 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds