2'-acetyl-1,6'-dimethyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 216253
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: C12(c3c(c4c([nH]3)ccc(c4)C)CCN1C(=O)C)C(=O)N(c1c2cccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCN(C3(c1[nH]2)c1ccccc1N(C3=O)C)C(=O)C
• InChI: InChI=1S/C22H21N3O2/c1-13-8-9-18-16(12-13)15-10-11-25(14(2)26)22(20(15)23-18)17-6-4-5-7-19(17)24(3)21(22)27/h4-9,12,23H,10-11H2,1-3H3
• InChIKey: NJTUYOUQQQEHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-acetyl-1,6'-dimethyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 2'-acetyl-1,6'-dimethyl-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164272163
• PubChem CID: 16406660

CALCULATED PROPERTIES

• Acid pKa: 15.147763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.390383
• LogD (pH = 7.4): 2.390383
• Log P: 2.390383
• Molar Refractivity: 104.1301 cm^3
• Polarizability: 40.721344 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds