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

• ChemBase ID: 226814
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1(ccc2c1cccc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1ccc2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N3O/c24-20(15-23-13-10-16-6-1-2-8-18(16)23)21-14-17-7-5-12-22-11-4-3-9-19(17)22/h1-2,6,8,10,13,17,19H,3-5,7,9,11-12,14-15H2,(H,21,24)/t17-,19+/m0/s1
• InChIKey: NBWCKIJCPWQZRW-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282724
• PubChem CID: 71753964

CALCULATED PROPERTIES

• Acid pKa: 15.87767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.743729
• LogD (pH = 7.4): 0.5758551
• Log P: 2.6294975
• Molar Refractivity: 96.8272 cm^3
• Polarizability: 38.946163 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds