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

• ChemBase ID: 213669
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: c1(n(c2c(c1)cc(c(c2)OC)OC)C)C(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1cc2c(cc1OC)cc(n2C)C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C15H18N2O5/c1-8(15(19)20)16-14(18)11-5-9-6-12(21-3)13(22-4)7-10(9)17(11)2/h5-8H,1-4H3,(H,16,18)(H,19,20)/t8-/m0/s1
• InChIKey: GVIGKRRXDTZNIY-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269579
• PubChem CID: 7070173

CALCULATED PROPERTIES

• Acid pKa: 3.3283725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1344957
• LogD (pH = 7.4): -2.39853
• Log P: 1.0214064
• Molar Refractivity: 79.3987 cm^3
• Polarizability: 31.23659 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds