1-[2-(5-methoxy-1H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 221386
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N1(C(=O)Cn2c3c(cc2)cc(cc3)OC)C(C(=O)N)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N1CCCC1C(=O)N
• InChI: InChI=1S/C16H19N3O3/c1-22-12-4-5-13-11(9-12)6-8-18(13)10-15(20)19-7-2-3-14(19)16(17)21/h4-6,8-9,14H,2-3,7,10H2,1H3,(H2,17,21)
• InChIKey: MSDQHFWHSXRSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methoxy-1H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[2-(5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164277296
• PubChem CID: 42648794

CALCULATED PROPERTIES

• Acid pKa: 15.9325905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5451999
• LogD (pH = 7.4): 0.5451999
• Log P: 0.5451999
• Molar Refractivity: 81.3977 cm^3
• Polarizability: 32.622917 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds