N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase ID: 226488
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O/c1-23-15-17(18-8-2-3-10-20(18)23)13-21(25)22-14-16-7-6-12-24-11-5-4-9-19(16)24/h2-3,8,10,15-16,19H,4-7,9,11-14H2,1H3,(H,22,25)/t16-,19+/m0/s1
• InChIKey: AGSJBISGMNWMFR-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(1-methylindol-3-yl)acetamide

Database IDs

• PubChem SID: 164282398
• PubChem CID: 71753653

CALCULATED PROPERTIES

• Acid pKa: 16.126198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5839641
• LogD (pH = 7.4): 0.7356198
• Log P: 2.7892625
• Molar Refractivity: 102.0502 cm^3
• Polarizability: 40.70733 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