methyl 5,6-dimethoxy-3-[2-(pyrrolidin-1-yl)acetamido]-1H-indole-2-carboxylate

• ChemBase ID: 191104
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CN1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCCC1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H23N3O5/c1-24-13-8-11-12(9-14(13)25-2)19-17(18(23)26-3)16(11)20-15(22)10-21-6-4-5-7-21/h8-9,19H,4-7,10H2,1-3H3,(H,20,22)
• InChIKey: CMNXEVSAEYDUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247014
• PubChem CID: 1761967

CALCULATED PROPERTIES

• Acid pKa: 10.818146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.046090942
• LogD (pH = 7.4): 1.6013589
• Log P: 1.8651497
• Molar Refractivity: 97.8067 cm^3
• Polarizability: 38.059296 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds