methyl (2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoate

• ChemBase ID: 225827
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)OC)C(C)C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C18H24N2O5/c1-10(2)15(18(22)25-6)19-17(21)12-9-11-13(23-4)7-8-14(24-5)16(11)20(12)3/h7-10,15H,1-6H3,(H,19,21)/t15-/m0/s1
• InChIKey: UMBCXQCNRVUQBN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-3-methylbutanoate

Database IDs

• PubChem SID: 164281737
• PubChem CID: 71753596

CALCULATED PROPERTIES

• Acid pKa: 16.368717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0547955
• LogD (pH = 7.4): 2.0547957
• Log P: 2.0547957
• Molar Refractivity: 93.1634 cm^3
• Polarizability: 36.999443 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds