N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)-1H-indole-4-carboxamide

• ChemBase ID: 226900
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c12ccn(c1cccc2C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O2/c1-27-15-14-25-13-10-18-19(7-4-9-21(18)25)22(26)23-16-17-6-5-12-24-11-3-2-8-20(17)24/h4,7,9-10,13,17,20H,2-3,5-6,8,11-12,14-16H2,1H3,(H,23,26)/t17-,20+/m0/s1
• InChIKey: JFDZXMUMSMXNOA-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)-1H-indole-4-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)indole-4-carboxamide

Database IDs

• PubChem SID: 164282810
• PubChem CID: 71754047

CALCULATED PROPERTIES

• Acid pKa: 15.326664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6010828
• LogD (pH = 7.4): 0.74482435
• Log P: 2.7621214
• Molar Refractivity: 109.0423 cm^3
• Polarizability: 43.002663 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