5-bromo-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: 217872
• Molecular Formular: C21H18BrN3O
• Molecular Mass: 408.29112
• Monoisotopic Mass: 407.06332421
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N(c2c1cc(cc2)Br)CC=C
• Canonical SMILES: C=CCN1c2ccc(cc2C2(C1=O)NCCc1c2[nH]c2c1cccc2)Br
• InChI: InChI=1S/C21H18BrN3O/c1-2-11-25-18-8-7-13(22)12-16(18)21(20(25)26)19-15(9-10-23-21)14-5-3-4-6-17(14)24-19/h2-8,12,23-24H,1,9-11H2
• InChIKey: UTOIYTHEOIPMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-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: 5-bromo-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: 164273782
• PubChem CID: 16407861

CALCULATED PROPERTIES

• Acid pKa: 16.004856
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7340314
• LogD (pH = 7.4): 3.7162843
• Log P: 3.767022
• Molar Refractivity: 106.3085 cm^3
• Polarizability: 41.601315 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