N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-benzyl-1H-indole-3-carboxamide

• ChemBase ID: 226484
• Molecular Formular: C26H31N3O
• Molecular Mass: 401.54384
• Monoisotopic Mass: 401.24671263
• SMILES: c1(cn(c2c1cccc2)Cc1ccccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cn(c2c1cccc2)Cc1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H31N3O/c30-26(27-17-21-11-8-16-28-15-7-6-13-24(21)28)23-19-29(18-20-9-2-1-3-10-20)25-14-5-4-12-22(23)25/h1-5,9-10,12,14,19,21,24H,6-8,11,13,15-18H2,(H,27,30)/t21-,24+/m0/s1
• InChIKey: KLDFHNDENITBNO-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-benzyl-1H-indole-3-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-benzylindole-3-carboxamide

Database IDs

• PubChem SID: 164282394
• PubChem CID: 71753649

CALCULATED PROPERTIES

• Acid pKa: 15.160917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1714242
• LogD (pH = 7.4): 2.5199819
• Log P: 4.5335703
• Molar Refractivity: 122.6114 cm^3
• Polarizability: 48.279373 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