N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(propan-2-yl)-1H-indole-4-carboxamide

• ChemBase ID: 226748
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: n1(c2c(cc1)c(C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)ccc2)C(C)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O/c1-16(2)25-14-11-18-19(8-5-10-21(18)25)22(26)23-15-17-7-6-13-24-12-4-3-9-20(17)24/h5,8,10-11,14,16-17,20H,3-4,6-7,9,12-13,15H2,1-2H3,(H,23,26)/t17-,20+/m0/s1
• InChIKey: GSRDONGTRQHMLT-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(propan-2-yl)-1H-indole-4-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-isopropylindole-4-carboxamide

Database IDs

• PubChem SID: 164282658
• PubChem CID: 71753901

CALCULATED PROPERTIES

• Acid pKa: 15.326218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21927948
• LogD (pH = 7.4): 1.5651962
• Log P: 3.58248
• Molar Refractivity: 107.1662 cm^3
• Polarizability: 42.336708 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