N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-chloro-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 227973
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26ClN3O/c1-23-18-12-16(21)8-7-14(18)11-19(23)20(25)22-13-15-5-4-10-24-9-3-2-6-17(15)24/h7-8,11-12,15,17H,2-6,9-10,13H2,1H3,(H,22,25)/t15-,17+/m0/s1
• InChIKey: QDNICQCLJISVMO-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-chloro-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-chloro-1-methylindole-2-carboxamide

Database IDs

• PubChem SID: 164283883
• PubChem CID: 71755092

CALCULATED PROPERTIES

• Acid pKa: 15.908823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.045914214
• LogD (pH = 7.4): 1.2572612
• Log P: 3.3331428
• Molar Refractivity: 102.6811 cm^3
• Polarizability: 40.48305 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