(11bR)-8-methoxy-11b-methyl-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizin-3-one

• ChemBase ID: 192041
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c12[C@@]3(N(C(=O)CC3)CCc1c1c([nH]2)ccc(c1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)CCC3=O
• InChI: InChI=1S/C16H18N2O2/c1-16-7-5-14(19)18(16)8-6-11-12-9-10(20-2)3-4-13(12)17-15(11)16/h3-4,9,17H,5-8H2,1-2H3/t16-/m1/s1
• InChIKey: WOQZEKGBHYBBOH-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11bR)-8-methoxy-11b-methyl-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizin-3-one
• IUPAC Traditional name: (11bR)-8-methoxy-11b-methyl-1H,2H,5H,6H,11H-indolo[3,2-g]indolizin-3-one

Database IDs

• PubChem SID: 164247951
• PubChem CID: 6545266

CALCULATED PROPERTIES

• Acid pKa: 15.54735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6098638
• LogD (pH = 7.4): 1.609864
• Log P: 1.609864
• Molar Refractivity: 76.8124 cm^3
• Polarizability: 30.686361 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds