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

• ChemBase ID: 228019
• Molecular Formular: C27H33N3O
• Molecular Mass: 415.57042
• Monoisotopic Mass: 415.26236269
• SMILES: n1(c(cc2c1cccc2)c1ccccc1)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCn1c(cc2c1cccc2)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H33N3O/c31-27(28-20-23-12-8-17-29-16-7-6-13-24(23)29)15-18-30-25-14-5-4-11-22(25)19-26(30)21-9-2-1-3-10-21/h1-5,9-11,14,19,23-24H,6-8,12-13,15-18,20H2,(H,28,31)/t23-,24+/m0/s1
• InChIKey: GAUQXGMJINWQCW-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283929
• PubChem CID: 71755138

CALCULATED PROPERTIES

• Acid pKa: 16.222094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.06051
• LogD (pH = 7.4): 2.380094
• Log P: 4.433737
• Molar Refractivity: 126.5403 cm^3
• Polarizability: 51.837154 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