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: 218616
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N(c2c1cccc2)CC=C
• Canonical SMILES: C=CCN1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O/c1-2-13-24-18-10-6-4-8-16(18)21(20(24)25)19-15(11-12-22-21)14-7-3-5-9-17(14)23-19/h2-10,22-23H,1,11-13H2
• InChIKey: RWYJOGFEAKHHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 1-(prop-2-en-1-yl)-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164274526
• PubChem CID: 16408568

CALCULATED PROPERTIES

• Acid pKa: 16.00487
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8472741
• LogD (pH = 7.4): 2.9312396
• Log P: 2.9982693
• Molar Refractivity: 98.6857 cm^3
• Polarizability: 39.006824 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds