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

• ChemBase ID: 226987
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: n1(c2c(cc1)cc(C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)ccn2C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O/c1-16(2)25-13-10-17-14-18(8-9-21(17)25)22(26)23-15-19-6-5-12-24-11-4-3-7-20(19)24/h8-10,13-14,16,19-20H,3-7,11-12,15H2,1-2H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: ONWYPDKTCIPTDT-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282897
• PubChem CID: 71754129

CALCULATED PROPERTIES

• Acid pKa: 14.982949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21661304
• LogD (pH = 7.4): 1.5557451
• Log P: 3.58248
• Molar Refractivity: 107.1662 cm^3
• Polarizability: 42.33187 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds