N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-methyl-1H-indol-1-yl)propanamide

• ChemBase ID: 226704
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: n1(c2c(cc1)cc(cc2)C)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCn1ccc2c1ccc(c2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O/c1-17-7-8-21-18(15-17)9-13-25(21)14-10-22(26)23-16-19-5-4-12-24-11-3-2-6-20(19)24/h7-9,13,15,19-20H,2-6,10-12,14,16H2,1H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: VUEMIHAOTMCHIH-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-methyl-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-methylindol-1-yl)propanamide

Database IDs

• PubChem SID: 164282614
• PubChem CID: 71753858

CALCULATED PROPERTIES

• Acid pKa: 16.23373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0067049353
• LogD (pH = 7.4): 1.3262888
• Log P: 3.3799314
• Molar Refractivity: 106.5678 cm^3
• Polarizability: 42.557808 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds