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

• ChemBase ID: 225842
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)OC)CC(C)C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc2c(n1C)c(OC)ccc2OC)CC(C)C
• InChI: InChI=1S/C19H26N2O5/c1-11(2)9-13(19(23)26-6)20-18(22)14-10-12-15(24-4)7-8-16(25-5)17(12)21(14)3/h7-8,10-11,13H,9H2,1-6H3,(H,20,22)/t13-/m0/s1
• InChIKey: WJTFPGRLRMBJFZ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281752
• PubChem CID: 71753610

CALCULATED PROPERTIES

• Acid pKa: 16.372004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4214106
• LogD (pH = 7.4): 2.4214106
• Log P: 2.4214106
• Molar Refractivity: 97.8414 cm^3
• Polarizability: 38.83736 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds