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

• ChemBase ID: 226551
• Molecular Formular: C26H31N3O
• Molecular Mass: 401.54384
• Monoisotopic Mass: 401.24671263
• SMILES: n1(c2cc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)ccc2cc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)n(cc2)Cc1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H31N3O/c30-26(27-18-23-9-6-15-28-14-5-4-10-24(23)28)22-12-11-21-13-16-29(25(21)17-22)19-20-7-2-1-3-8-20/h1-3,7-8,11-13,16-17,23-24H,4-6,9-10,14-15,18-19H2,(H,27,30)/t23-,24+/m0/s1
• InChIKey: OXWBMBBPEHDIFG-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282461
• PubChem CID: 71753714

CALCULATED PROPERTIES

• Acid pKa: 14.979778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.168089
• LogD (pH = 7.4): 2.5082123
• Log P: 4.5335703
• Molar Refractivity: 122.6114 cm^3
• Polarizability: 48.274445 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