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

• ChemBase ID: 226460
• Molecular Formular: C26H31N3O
• Molecular Mass: 401.54384
• Monoisotopic Mass: 401.24671263
• SMILES: n1(c(cc2c1cccc2)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)Cc1ccccc1
• Canonical SMILES: O=C(c1cc2c(n1Cc1ccccc1)cccc2)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)25-17-21-11-4-5-14-24(21)29(25)19-20-9-2-1-3-10-20/h1-5,9-11,14,17,22-23H,6-8,12-13,15-16,18-19H2,(H,27,30)/t22-,23+/m0/s1
• InChIKey: RECRTMMMTVTQFB-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282370
• PubChem CID: 71753625

CALCULATED PROPERTIES

• Acid pKa: 15.868636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0749967
• LogD (pH = 7.4): 2.3795629
• Log P: 4.4535713
• Molar Refractivity: 122.4889 cm^3
• Polarizability: 48.2793 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