N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(4-bromo-1H-indol-1-yl)acetamide

• ChemBase ID: 227108
• Molecular Formular: C20H26BrN3O
• Molecular Mass: 404.34394
• Monoisotopic Mass: 403.12592447
• SMILES: n1(c2c(cc1)c(Br)ccc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1ccc2c1cccc2Br)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26BrN3O/c21-17-6-3-8-19-16(17)9-12-24(19)14-20(25)22-13-15-5-4-11-23-10-2-1-7-18(15)23/h3,6,8-9,12,15,18H,1-2,4-5,7,10-11,13-14H2,(H,22,25)/t15-,18+/m0/s1
• InChIKey: UEZOFHYCHNURLZ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(4-bromo-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(4-bromoindol-1-yl)acetamide

Database IDs

• PubChem SID: 164283018
• PubChem CID: 71754245

CALCULATED PROPERTIES

• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.016215
• 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: 41.572216 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds