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

• ChemBase ID: 227052
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(CCc1cn(c2c1cccc2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O/c1-24-16-18(19-8-2-3-10-21(19)24)11-12-22(26)23-15-17-7-6-14-25-13-5-4-9-20(17)25/h2-3,8,10,16-17,20H,4-7,9,11-15H2,1H3,(H,23,26)/t17-,20+/m0/s1
• InChIKey: SLGYWBMHTLWHCW-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282962
• PubChem CID: 71754191

CALCULATED PROPERTIES

• Acid pKa: 16.228893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13939616
• LogD (pH = 7.4): 1.1801884
• Log P: 3.2338312
• Molar Refractivity: 106.6512 cm^3
• Polarizability: 42.554455 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds