(3aR,8aR)-7-[(3aR,8aR)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole

• ChemBase ID: 130444
• Molecular Formular: C33H38N6
• Molecular Mass: 518.69502
• Monoisotopic Mass: 518.31579525
• SMILES: CN1CC[C@]2([C@@H]1Nc1ccccc21)c1c2c(ccc1)[C@]1(CCN([C@H]1N2)C)[C@@]12CCN([C@@H]1Nc1ccccc21)C
• Canonical SMILES: CN1CC[C@]2([C@@H]1Nc1c2cccc1)c1cccc2c1N[C@H]1[C@@]2(CCN1C)[C@@]12CCN([C@@H]1Nc1c2cccc1)C
• InChI: InChI=1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/t28-,29+,30-,31-,32-,33+/m1/s1
• InChIKey: DPVWJPVYOXKFRQ-BDMNMGLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR)-7-[(3aR,8aR)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole
• IUPAC Traditional name: hodgkinsine
• Synonyms: Hodgkinsine

Database IDs

• CAS Number: 18210-71-4
• PubChem SID: 162224723
• PubChem CID: 442105
• Chemspider ID: NA
• Wikipedia Title: Hodgkinsine

CALCULATED PROPERTIES

• Acid pKa: 14.690207
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.2469875
• LogD (pH = 7.4): 3.608453
• Log P: 4.107322
• Molar Refractivity: 171.8958 cm^3
• Polarizability: 60.558548 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false