3-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione

• ChemBase ID: 227152
• Molecular Formular: C16H16ClN3O2
• Molecular Mass: 317.77014
• Monoisotopic Mass: 317.09310445
• SMILES: N1(C(=O)C(N2Cc3c(c4c([nH]3)ccc(c4)Cl)CC2)CC1=O)C
• Canonical SMILES: Clc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)C
• InChI: InChI=1S/C16H16ClN3O2/c1-19-15(21)7-14(16(19)22)20-5-4-10-11-6-9(17)2-3-12(11)18-13(10)8-20/h2-3,6,14,18H,4-5,7-8H2,1H3
• InChIKey: JOJYFZRSTOQMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{6-chloro-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164283062
• PubChem CID: 71671166

CALCULATED PROPERTIES

• Acid pKa: 16.23933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.373959
• LogD (pH = 7.4): 1.6070106
• Log P: 1.610962
• Molar Refractivity: 83.9341 cm^3
• Polarizability: 33.397923 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds