N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 226763
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N3O/c1-22-17-9-3-2-7-15(17)13-19(22)20(24)21-14-16-8-6-12-23-11-5-4-10-18(16)23/h2-3,7,9,13,16,18H,4-6,8,10-12,14H2,1H3,(H,21,24)/t16-,18+/m0/s1
• InChIKey: LGUQKRMIUZKWKL-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methylindole-2-carboxamide

Database IDs

• PubChem SID: 164282673
• PubChem CID: 71753915

CALCULATED PROPERTIES

• Acid pKa: 15.911582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6499942
• LogD (pH = 7.4): 0.6530792
• Log P: 2.729098
• Molar Refractivity: 97.8763 cm^3
• Polarizability: 38.647625 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds