N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(6-bromo-1H-indol-1-yl)acetamide

• ChemBase ID: 220768
• Molecular Formular: C20H26BrN3O
• Molecular Mass: 404.34394
• Monoisotopic Mass: 403.12592447
• SMILES: n1(c2c(cc1)ccc(c2)Br)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1ccc2c1cc(Br)cc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26BrN3O/c21-17-7-6-15-8-11-24(19(15)12-17)14-20(25)22-13-16-4-3-10-23-9-2-1-5-18(16)23/h6-8,11-12,16,18H,1-5,9-10,13-14H2,(H,22,25)/t16-,18+/m0/s1
• InChIKey: RELIPIDQVGZJDS-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(6-bromo-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(6-bromoindol-1-yl)acetamide

Database IDs

• PubChem SID: 164276678
• PubChem CID: 42506818

CALCULATED PROPERTIES

• Acid pKa: 15.003039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.02502367
• LogD (pH = 7.4): 1.3446077
• Log P: 3.39825
• Molar Refractivity: 104.45 cm^3
• Polarizability: 41.56857 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds