9-chloro-5-(2-methylpropyl)-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indol-4-one

• ChemBase ID: 71170
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: [nH]1c2c(c3cc(ccc13)Cl)CCNC(=O)C2CC(C)C
• Canonical SMILES: CC(CC1C(=O)NCCc2c1[nH]c1c2cc(cc1)Cl)C
• InChI: InChI=1S/C16H19ClN2O/c1-9(2)7-13-15-11(5-6-18-16(13)20)12-8-10(17)3-4-14(12)19-15/h3-4,8-9,13,19H,5-7H2,1-2H3,(H,18,20)
• InChIKey: SPTWXIHUPUVJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-5-(2-methylpropyl)-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indol-4-one
• IUPAC Traditional name: 9-chloro-5-(2-methylpropyl)-1H,2H,3H,5H,6H-azepino[4,5-b]indol-4-one
• Synonyms: 9-Chloro-5-isobutyl-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indol-4-one

Database IDs

• PubChem SID: 162103705
• PubChem CID: 71299903

CALCULATED PROPERTIES

• Acid pKa: 13.750054
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4095666
• LogD (pH = 7.4): 3.4095664
• Log P: 3.4095666
• Molar Refractivity: 81.488 cm^3
• Polarizability: 32.602154 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false