(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanoic acid

• ChemBase ID: 211765
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)O)C)OC
• InChI: InChI=1S/C15H18N2O5/c1-8(15(19)20)16-14(18)10-7-9-11(21-3)5-6-12(22-4)13(9)17(10)2/h5-8H,1-4H3,(H,16,18)(H,19,20)/t8-/m0/s1
• InChIKey: BWAUQNDPUJQORX-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]propanoic acid

Database IDs

• PubChem SID: 164267675
• PubChem CID: 7069971

CALCULATED PROPERTIES

• Acid pKa: 3.351339
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1126302
• LogD (pH = 7.4): -2.3933053
• Log P: 1.0214064
• Molar Refractivity: 79.3987 cm^3
• Polarizability: 31.244686 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