N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-methoxy-1H-indol-1-yl)propanamide

• ChemBase ID: 220639
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O2/c1-27-19-7-8-21-17(15-19)9-13-25(21)14-10-22(26)23-16-18-5-4-12-24-11-3-2-6-20(18)24/h7-9,13,15,18,20H,2-6,10-12,14,16H2,1H3,(H,23,26)/t18-,20+/m0/s1
• InChIKey: ALDLZCRXEQBQDM-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-methoxy-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-methoxyindol-1-yl)propanamide

Database IDs

• PubChem SID: 164276549
• PubChem CID: 42506649

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.850953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6643877
• LogD (pH = 7.4): 0.65519625
• Log P: 2.708839
• Molar Refractivity: 107.9898 cm^3
• Polarizability: 43.283794 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds