methyl 3-{2-[2-(2-hydroxyethyl)piperidin-1-yl]acetamido}-5,6-dimethoxy-1H-indole-2-carboxylate

• ChemBase ID: 191087
• Molecular Formular: C21H29N3O6
• Molecular Mass: 419.47146
• Monoisotopic Mass: 419.20563566
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CN1C(CCO)CCCC1)C(=O)OC
• Canonical SMILES: OCCC1CCCCN1CC(=O)Nc1c([nH]c2c1cc(OC)c(c2)OC)C(=O)OC
• InChI: InChI=1S/C21H29N3O6/c1-28-16-10-14-15(11-17(16)29-2)22-20(21(27)30-3)19(14)23-18(26)12-24-8-5-4-6-13(24)7-9-25/h10-11,13,22,25H,4-9,12H2,1-3H3,(H,23,26)
• InChIKey: PFFAEGXDXRLPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{2-[2-(2-hydroxyethyl)piperidin-1-yl]acetamido}-5,6-dimethoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-{2-[2-(2-hydroxyethyl)piperidin-1-yl]acetamido}-5,6-dimethoxy-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164246997
• PubChem CID: 3774087

CALCULATED PROPERTIES

• Acid pKa: 10.818126
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.12860036
• LogD (pH = 7.4): 1.4517542
• Log P: 1.7393432
• Molar Refractivity: 113.2356 cm^3
• Polarizability: 44.211086 Å^3
• Polar Surface Area: 113.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds