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

• ChemBase ID: 191137
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CCC)C(=O)OC
• Canonical SMILES: CCCC(=O)Nc1c([nH]c2c1cc(OC)c(c2)OC)C(=O)OC
• InChI: InChI=1S/C16H20N2O5/c1-5-6-13(19)18-14-9-7-11(21-2)12(22-3)8-10(9)17-15(14)16(20)23-4/h7-8,17H,5-6H2,1-4H3,(H,18,19)
• InChIKey: DFAZRNJWZCJIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247047
• PubChem CID: 905575

CALCULATED PROPERTIES

• Acid pKa: 10.922633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7129567
• LogD (pH = 7.4): 2.7128425
• Log P: 2.7129583
• Molar Refractivity: 86.0646 cm^3
• Polarizability: 33.57825 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds