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

• ChemBase ID: 212724
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C14H16N2O4/c1-8(14(18)19)15-13(17)12-7-9-6-10(20-3)4-5-11(9)16(12)2/h4-8H,1-3H3,(H,15,17)(H,18,19)/t8-/m0/s1
• InChIKey: YKFDTLBKYGTMOI-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268634
• PubChem CID: 7070072

CALCULATED PROPERTIES

• Acid pKa: 3.6303988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6869492
• LogD (pH = 7.4): -2.1531117
• Log P: 1.1790776
• Molar Refractivity: 72.9355 cm^3
• Polarizability: 28.697803 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds