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

• ChemBase ID: 226764
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O2/c1-26-18-7-8-20-16(13-18)9-12-24(20)15-21(25)22-14-17-5-4-11-23-10-3-2-6-19(17)23/h7-9,12-13,17,19H,2-6,10-11,14-15H2,1H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: HIBCAEHUWWUHBT-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282674
• PubChem CID: 71753916

CALCULATED PROPERTIES

• Acid pKa: 15.652915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9014002
• LogD (pH = 7.4): 0.4181838
• Log P: 2.471826
• Molar Refractivity: 103.2904 cm^3
• Polarizability: 41.43829 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds