N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-phenyl-1H-indol-1-yl)acetamide

• ChemBase ID: 227098
• Molecular Formular: C26H31N3O
• Molecular Mass: 401.54384
• Monoisotopic Mass: 401.24671263
• SMILES: n1(c(cc2c1cccc2)c1ccccc1)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1c(cc2c1cccc2)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H31N3O/c30-26(27-18-22-12-8-16-28-15-7-6-13-23(22)28)19-29-24-14-5-4-11-21(24)17-25(29)20-9-2-1-3-10-20/h1-5,9-11,14,17,22-23H,6-8,12-13,15-16,18-19H2,(H,27,30)/t22-,23+/m0/s1
• InChIKey: IEDARNZRAAWRIN-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-phenyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-phenylindol-1-yl)acetamide

Database IDs

• PubChem SID: 164283008
• PubChem CID: 71754235

CALCULATED PROPERTIES

• Acid pKa: 15.908578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82349753
• LogD (pH = 7.4): 2.1430814
• Log P: 4.196724
• Molar Refractivity: 121.8409 cm^3
• Polarizability: 49.98992 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