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

• ChemBase ID: 227021
• Molecular Formular: C22H30ClN3O2
• Molecular Mass: 403.9455
• Monoisotopic Mass: 403.2026549
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)CCOC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COCCn1c(cc2c1ccc(c2)Cl)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30ClN3O2/c1-28-12-11-26-20-8-7-18(23)13-17(20)14-21(26)22(27)24-15-16-5-4-10-25-9-3-2-6-19(16)25/h7-8,13-14,16,19H,2-6,9-12,15H2,1H3,(H,24,27)/t16-,19+/m0/s1
• InChIKey: IRHKNBAMMUEENP-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282931
• PubChem CID: 71754162

CALCULATED PROPERTIES

• Acid pKa: 15.876706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09256029
• LogD (pH = 7.4): 1.2115664
• Log P: 3.2861674
• Molar Refractivity: 113.7246 cm^3
• Polarizability: 44.85286 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds