N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase ID: 226749
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c12n(ccc2ccc(c1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N3O/c1-22-12-9-15-7-8-16(13-19(15)22)20(24)21-14-17-5-4-11-23-10-3-2-6-18(17)23/h7-9,12-13,17-18H,2-6,10-11,14H2,1H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: LJHXKSQDEWTYLC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methylindole-6-carboxamide

Database IDs

• PubChem SID: 164282659
• PubChem CID: 71753902

CALCULATED PROPERTIES

• Acid pKa: 14.983898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5564177
• LogD (pH = 7.4): 0.7836191
• Log P: 2.809097
• Molar Refractivity: 97.9988 cm^3
• Polarizability: 38.642708 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