2'-acetyl-1-(prop-2-en-1-yl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 218015
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)C)C(=O)N(c1c2cccc1)CC=C
• Canonical SMILES: C=CCN1c2ccccc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C
• InChI: InChI=1S/C23H21N3O2/c1-3-13-25-20-11-7-5-9-18(20)23(22(25)28)21-17(12-14-26(23)15(2)27)16-8-4-6-10-19(16)24-21/h3-11,24H,1,12-14H2,2H3
• InChIKey: QQZASHXTRIIWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-acetyl-1-(prop-2-en-1-yl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 2'-acetyl-1-(prop-2-en-1-yl)-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164273925
• PubChem CID: 16408001

CALCULATED PROPERTIES

• Acid pKa: 14.886034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6082115
• LogD (pH = 7.4): 2.6082115
• Log P: 2.6082115
• Molar Refractivity: 108.2516 cm^3
• Polarizability: 42.408474 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds