2'-acetyl-5-bromo-1-(3-methylbutyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 217471
• Molecular Formular: C25H26BrN3O2
• Molecular Mass: 480.39684
• Monoisotopic Mass: 479.12083909
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)C)C(=O)N(c2c1cc(cc2)Br)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccc(cc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C)Br)C
• InChI: InChI=1S/C25H26BrN3O2/c1-15(2)10-12-28-22-9-8-17(26)14-20(22)25(24(28)31)23-19(11-13-29(25)16(3)30)18-6-4-5-7-21(18)27-23/h4-9,14-15,27H,10-13H2,1-3H3
• InChIKey: BPYWOABFYOEPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-acetyl-5-bromo-1-(3-methylbutyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 2'-acetyl-5-bromo-1-(3-methylbutyl)-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164273381
• PubChem CID: 16407497

CALCULATED PROPERTIES

• Acid pKa: 14.8860235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2566323
• LogD (pH = 7.4): 4.2566323
• Log P: 4.2566323
• Molar Refractivity: 125.1339 cm^3
• Polarizability: 48.98232 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds