3'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]

• ChemBase ID: 183780
• Molecular Formular: C19H19N3
• Molecular Mass: 289.37426
• Monoisotopic Mass: 289.15789762
• SMILES: C12(c3c(c4c([nH]3)cccc4)CC(N1)C)c1c(NC2)cccc1
• Canonical SMILES: CC1Cc2c3ccccc3[nH]c2C2(N1)CNc1c2cccc1
• InChI: InChI=1S/C19H19N3/c1-12-10-14-13-6-2-4-8-16(13)21-18(14)19(22-12)11-20-17-9-5-3-7-15(17)19/h2-9,12,20-22H,10-11H2,1H3
• InChIKey: APRJFLZRSMYBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]
• IUPAC Traditional name: 3'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]

Database IDs

• PubChem SID: 164239690
• PubChem CID: 4416729

CALCULATED PROPERTIES

• Acid pKa: 16.144033
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.4541169
• LogD (pH = 7.4): 2.186522
• Log P: 2.8773637
• Molar Refractivity: 90.5966 cm^3
• Polarizability: 35.55325 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds