N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 226666
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1ccc2c(c1)cc(n2C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26ClN3O/c1-23-17-8-7-16(21)11-15(17)12-19(23)20(25)22-13-14-5-4-10-24-9-3-2-6-18(14)24/h7-8,11-12,14,18H,2-6,9-10,13H2,1H3,(H,22,25)/t14-,18+/m0/s1
• InChIKey: CPPBIVWZZPNGIJ-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-methylindole-2-carboxamide

Database IDs

• PubChem SID: 164282576
• PubChem CID: 71753824

CALCULATED PROPERTIES

• Acid pKa: 15.906423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.045945965
• LogD (pH = 7.4): 1.2571377
• Log P: 3.3331428
• Molar Refractivity: 102.6811 cm^3
• Polarizability: 40.481087 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds