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

• ChemBase ID: 228221
• Molecular Formular: C22H30ClN3O
• Molecular Mass: 387.9461
• Monoisotopic Mass: 387.20774028
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C(C)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1ccc2c(c1)cc(n2C(C)C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30ClN3O/c1-15(2)26-20-9-8-18(23)12-17(20)13-21(26)22(27)24-14-16-6-5-11-25-10-4-3-7-19(16)25/h8-9,12-13,15-16,19H,3-7,10-11,14H2,1-2H3,(H,24,27)/t16-,19+/m0/s1
• InChIKey: FZSCFDQMLPKAEE-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284131
• PubChem CID: 71755336

CALCULATED PROPERTIES

• Acid pKa: 15.873285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72783226
• LogD (pH = 7.4): 2.0320592
• Log P: 4.106526
• Molar Refractivity: 111.8485 cm^3
• Polarizability: 44.168148 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds