3-methyl-1',2',3,4,5,10-hexahydro-2H-spiro[azepino[3,4-b]indole-1,3'-indole]-2'-one

• ChemBase ID: 182242
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCC(N2)C)C(=O)Nc2c1cccc2
• Canonical SMILES: CC1CCc2c(C3(N1)C(=O)Nc1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19N3O/c1-12-10-11-14-13-6-2-4-8-16(13)21-18(14)20(23-12)15-7-3-5-9-17(15)22-19(20)24/h2-9,12,21,23H,10-11H2,1H3,(H,22,24)
• InChIKey: BMFCCEQNFFZBBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1',2',3,4,5,10-hexahydro-2H-spiro[azepino[3,4-b]indole-1,3'-indole]-2'-one
• IUPAC Traditional name: 3-methyl-3,4,5,10-tetrahydro-1'H,2H-spiro[azepino[3,4-b]indole-1,3'-indole]-2'-one

Database IDs

• PubChem SID: 164238152
• PubChem CID: 3808950

CALCULATED PROPERTIES

• Acid pKa: 12.296631
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.5997028
• LogD (pH = 7.4): 3.0643828
• Log P: 3.264097
• Molar Refractivity: 95.4269 cm^3
• Polarizability: 37.395775 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds