N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-methoxy-1H-indol-1-yl)propanamide

• ChemBase ID: 227144
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c12ccn(c1cccc2OC)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O2/c1-27-21-9-4-8-20-18(21)10-14-25(20)15-11-22(26)23-16-17-6-5-13-24-12-3-2-7-19(17)24/h4,8-10,14,17,19H,2-3,5-7,11-13,15-16H2,1H3,(H,23,26)/t17-,19+/m0/s1
• InChIKey: UKAVCXMYKIDMEZ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-methoxy-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-methoxyindol-1-yl)propanamide

Database IDs

• PubChem SID: 164283054
• PubChem CID: 71754279

CALCULATED PROPERTIES

• Acid pKa: 16.008158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6643877
• LogD (pH = 7.4): 0.6551962
• Log P: 2.708839
• Molar Refractivity: 107.9898 cm^3
• Polarizability: 43.287758 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds