3a,8a-dimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole

• ChemBase ID: 119871
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: C12(C(c3c(N1)cccc3)(CCN2)C)C
• Canonical SMILES: CC12CCNC2(C)Nc2c1cccc2
• InChI: InChI=1S/C12H16N2/c1-11-7-8-13-12(11,2)14-10-6-4-3-5-9(10)11/h3-6,13-14H,7-8H2,1-2H3
• InChIKey: YRGOWDBYXNBWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3a,8a-dimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole
• IUPAC Traditional name: 3a,8a-dimethyl-1H,2H,3H,8H-pyrrolo[2,3-b]indole
• Synonyms: 3a,8a-dimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole

Database IDs

• PubChem SID: 162108012
• PubChem CID: 2827021

CALCULATED PROPERTIES

• Acid pKa: 15.54234
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7993571
• LogD (pH = 7.4): 0.8903833
• Log P: 1.9648906
• Molar Refractivity: 59.1833 cm^3
• Polarizability: 22.526611 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds