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

• ChemBase ID: 226955
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H29N3O2/c1-16(26)19-14-25(21-10-3-2-8-18(19)21)15-22(27)23-13-17-7-6-12-24-11-5-4-9-20(17)24/h2-3,8,10,14,17,20H,4-7,9,11-13,15H2,1H3,(H,23,27)/t17-,20+/m0/s1
• InChIKey: XSWSHOWADSRZCP-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282865
• PubChem CID: 71754099

CALCULATED PROPERTIES

• Acid pKa: 15.378743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1860814
• LogD (pH = 7.4): 0.13350257
• Log P: 2.187145
• Molar Refractivity: 107.23 cm^3
• Polarizability: 42.664474 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds