(11bR)-2-butyl-11b-methyl-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizine hydrochloride

• ChemBase ID: 184442
• Molecular Formular: C19H27ClN2
• Molecular Mass: 318.88408
• Monoisotopic Mass: 318.18627655
• SMILES: c12[C@@]3(N(CCc1c1c([nH]2)cccc1)CC(C3)CCCC)C.Cl
• Canonical SMILES: CCCCC1CN2[C@@](C1)(C)c1[nH]c3c(c1CC2)cccc3.Cl
• InChI: InChI=1S/C19H26N2.ClH/c1-3-4-7-14-12-19(2)18-16(10-11-21(19)13-14)15-8-5-6-9-17(15)20-18;/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3;1H/t14?,19-;/m1./s1
• InChIKey: SMDGVEOULQEJCY-HNPYGVFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11bR)-2-butyl-11b-methyl-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizine hydrochloride
• IUPAC Traditional name: (11bR)-2-butyl-11b-methyl-1H,2H,3H,5H,6H,11H-indolo[3,2-g]indolizine hydrochloride

Database IDs

• PubChem SID: 164240352
• PubChem CID: 52993369

CALCULATED PROPERTIES

• Acid pKa: 16.307882
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1715362
• LogD (pH = 7.4): 2.717223
• Log P: 4.418114
• Molar Refractivity: 88.9983 cm^3
• Polarizability: 35.8925 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds