methyl 5,6-dimethoxy-3-propanamido-1H-indole-2-carboxylate

• ChemBase ID: 190936
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CC)C(=O)OC
• Canonical SMILES: CCC(=O)Nc1c([nH]c2c1cc(OC)c(c2)OC)C(=O)OC
• InChI: InChI=1S/C15H18N2O5/c1-5-12(18)17-13-8-6-10(20-2)11(21-3)7-9(8)16-14(13)15(19)22-4/h6-7,16H,5H2,1-4H3,(H,17,18)
• InChIKey: QGKLVGUEQFDMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,6-dimethoxy-3-propanamido-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5,6-dimethoxy-3-propanamido-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164246846
• PubChem CID: 905551

CALCULATED PROPERTIES

• Acid pKa: 10.923975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.268388
• LogD (pH = 7.4): 2.268274
• Log P: 2.2683895
• Molar Refractivity: 81.4636 cm^3
• Polarizability: 31.74213 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds