N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(1-methyl-1H-indol-3-yl)butanamide

• ChemBase ID: 227221
• Molecular Formular: C23H33N3O
• Molecular Mass: 367.52762
• Monoisotopic Mass: 367.26236269
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(NC[C@@H]1CCCN2[C@@H]1CCCC2)CCCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H33N3O/c1-25-17-19(20-10-2-3-12-22(20)25)8-6-13-23(27)24-16-18-9-7-15-26-14-5-4-11-21(18)26/h2-3,10,12,17-18,21H,4-9,11,13-16H2,1H3,(H,24,27)/t18-,21+/m0/s1
• InChIKey: WRUDAQKEONPNRI-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(1-methyl-1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(1-methylindol-3-yl)butanamide

Database IDs

• PubChem SID: 164283131
• PubChem CID: 71754353

CALCULATED PROPERTIES

• Acid pKa: 16.25637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30517185
• LogD (pH = 7.4): 1.624757
• Log P: 3.6783998
• Molar Refractivity: 111.2522 cm^3
• Polarizability: 44.40082 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds