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

• ChemBase ID: 226564
• Molecular Formular: C24H35N3O
• Molecular Mass: 381.5542
• Monoisotopic Mass: 381.27801276
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(C)C
• Canonical SMILES: O=C(CCc1cn(c2c1cccc2)C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H35N3O/c1-18(2)27-17-20(21-9-3-4-11-23(21)27)12-13-24(28)25-16-19-8-7-15-26-14-6-5-10-22(19)26/h3-4,9,11,17-19,22H,5-8,10,12-16H2,1-2H3,(H,25,28)/t19-,22+/m0/s1
• InChIKey: XNNDEOPLVACUEX-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282474
• PubChem CID: 71753727

CALCULATED PROPERTIES

• Acid pKa: 16.269232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63398683
• LogD (pH = 7.4): 1.9535713
• Log P: 4.007214
• Molar Refractivity: 115.8186 cm^3
• Polarizability: 46.24683 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds