N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)-1H-indole-3-carboxamide

• ChemBase ID: 226765
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(cn(c2c1cccc2)CCOC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COCCn1cc(c2c1cccc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O2/c1-27-14-13-25-16-19(18-8-2-3-10-21(18)25)22(26)23-15-17-7-6-12-24-11-5-4-9-20(17)24/h2-3,8,10,16-17,20H,4-7,9,11-15H2,1H3,(H,23,26)/t17-,20+/m0/s1
• InChIKey: BDMDXXXAGHHACQ-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)-1H-indole-3-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)indole-3-carboxamide

Database IDs

• PubChem SID: 164282675
• PubChem CID: 71753917

CALCULATED PROPERTIES

• Acid pKa: 15.166609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6000817
• LogD (pH = 7.4): 0.7483334
• Log P: 2.7621214
• Molar Refractivity: 109.0423 cm^3
• Polarizability: 43.005207 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds