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

• ChemBase ID: 226779
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1(c2c(cc1)cc(C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)ccn2C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N3O/c1-22-12-9-15-13-16(7-8-18(15)22)20(24)21-14-17-5-4-11-23-10-3-2-6-19(17)23/h7-9,12-13,17,19H,2-6,10-11,14H2,1H3,(H,21,24)/t17-,19+/m0/s1
• InChIKey: ZSIYPRXNUQGSGS-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methylindole-5-carboxamide

Database IDs

• PubChem SID: 164282689
• PubChem CID: 71753931

CALCULATED PROPERTIES

• Acid pKa: 14.984037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5567726
• LogD (pH = 7.4): 0.78235257
• Log P: 2.809097
• Molar Refractivity: 97.9988 cm^3
• Polarizability: 38.640194 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds