N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)-1H-indole-6-carboxamide

• ChemBase ID: 226972
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c12n(ccc2ccc(c1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CCOC
• Canonical SMILES: COCCn1ccc2c1cc(cc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O2/c1-27-14-13-25-12-9-17-7-8-18(15-21(17)25)22(26)23-16-19-5-4-11-24-10-3-2-6-20(19)24/h7-9,12,15,19-20H,2-6,10-11,13-14,16H2,1H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: VRXKASPWJOLRIR-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)indole-6-carboxamide

Database IDs

• PubChem SID: 164282882
• PubChem CID: 71754115

CALCULATED PROPERTIES

• Acid pKa: 14.9810915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6033704
• LogD (pH = 7.4): 0.7367249
• Log P: 2.7621214
• Molar Refractivity: 109.0423 cm^3
• Polarizability: 43.000347 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