N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methoxy-1-(propan-2-yl)-1H-indole-3-carboxamide

• ChemBase ID: 226558
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: c1(c2c(n(c1)C(C)C)ccc(c2)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)c(cn2C(C)C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H33N3O2/c1-16(2)26-15-20(19-13-18(28-3)9-10-22(19)26)23(27)24-14-17-7-6-12-25-11-5-4-8-21(17)25/h9-10,13,15-17,21H,4-8,11-12,14H2,1-3H3,(H,24,27)/t17-,21+/m0/s1
• InChIKey: PWQNIIRPCYBCOI-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methoxy-1-(propan-2-yl)-1H-indole-3-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-isopropyl-5-methoxyindole-3-carboxamide

Database IDs

• PubChem SID: 164282468
• PubChem CID: 71753721

CALCULATED PROPERTIES

• Acid pKa: 15.3283205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0593708
• LogD (pH = 7.4): 1.3996046
• Log P: 3.4248087
• Molar Refractivity: 113.6294 cm^3
• Polarizability: 44.832462 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds