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

• ChemBase ID: 217318
• Molecular Formular: C19H16ClN3O
• Molecular Mass: 337.80284
• Monoisotopic Mass: 337.09818983
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)Cl)C(=O)N(c2c1cccc2)C
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC3(c1[nH]2)c1ccccc1N(C3=O)C
• InChI: InChI=1S/C19H16ClN3O/c1-23-16-5-3-2-4-14(16)19(18(23)24)17-12(8-9-21-19)13-10-11(20)6-7-15(13)22-17/h2-7,10,21-22H,8-9H2,1H3
• InChIKey: KIBTXMPRJMGIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-chloro-1-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 6'-chloro-1-methyl-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164273228
• PubChem CID: 16407386

CALCULATED PROPERTIES

• Acid pKa: 15.890154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7182002
• LogD (pH = 7.4): 2.8037443
• Log P: 2.8710642
• Molar Refractivity: 94.3278 cm^3
• Polarizability: 37.373955 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds