N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(6-bromo-1H-indol-1-yl)propanamide

• ChemBase ID: 220972
• Molecular Formular: C21H28BrN3O
• Molecular Mass: 418.37052
• Monoisotopic Mass: 417.14157453
• SMILES: n1(c2c(cc1)ccc(c2)Br)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCn1ccc2c1cc(Br)cc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28BrN3O/c22-18-7-6-16-8-12-25(20(16)14-18)13-9-21(26)23-15-17-4-3-11-24-10-2-1-5-19(17)24/h6-8,12,14,17,19H,1-5,9-11,13,15H2,(H,23,26)/t17-,19+/m0/s1
• InChIKey: QQYGRJKCRMSBOA-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(6-bromo-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(6-bromoindol-1-yl)propanamide

Database IDs

• PubChem SID: 164276882
• PubChem CID: 42507079

CALCULATED PROPERTIES

• Acid pKa: 15.3435755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26203617
• LogD (pH = 7.4): 1.5816201
• Log P: 3.6352627
• Molar Refractivity: 109.1494 cm^3
• Polarizability: 43.406242 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