2-[(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]acetic acid

• ChemBase ID: 211667
• Molecular Formular: C19H25N3O6
• Molecular Mass: 391.4183
• Monoisotopic Mass: 391.17433554
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
• InChI: InChI=1S/C19H25N3O6/c1-10(2)17(19(26)20-9-16(23)24)21-18(25)14-8-12-13(22(14)3)6-11(27-4)7-15(12)28-5/h6-8,10,17H,9H2,1-5H3,(H,20,26)(H,21,25)(H,23,24)/t17-/m0/s1
• InChIKey: JSVXGLAKIRQEKX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-[(4,6-dimethoxy-1-methylindol-2-yl)formamido]-3-methylbutanamido]acetic acid

Database IDs

• PubChem SID: 164267577
• PubChem CID: 7069960

CALCULATED PROPERTIES

• Acid pKa: 3.81003
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.88889647
• LogD (pH = 7.4): -2.4541318
• Log P: 0.8036184
• Molar Refractivity: 101.1978 cm^3
• Polarizability: 39.83579 Å^3
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds