N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(5-methyl-1H-indol-1-yl)acetamide

• ChemBase ID: 226912
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: n1(c2c(cc1)cc(cc2)C)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O/c1-16-7-8-20-17(13-16)9-12-24(20)15-21(25)22-14-18-5-4-11-23-10-3-2-6-19(18)23/h7-9,12-13,18-19H,2-6,10-11,14-15H2,1H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: VWWBUZYDZPKIOY-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(5-methyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(5-methylindol-1-yl)acetamide

Database IDs

• PubChem SID: 164282822
• PubChem CID: 71754058

CALCULATED PROPERTIES

• Acid pKa: 15.915023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23030758
• LogD (pH = 7.4): 1.0892764
• Log P: 3.1429188
• Molar Refractivity: 101.8684 cm^3
• Polarizability: 40.711136 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