3-(3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 221432
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC1C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C23H23N3O3/c1-29-14-6-8-20-17(12-14)18-13-26(11-10-21(18)24-20)22(27)9-7-16-15-4-2-3-5-19(15)25-23(16)28/h2-6,8,12,16,24H,7,9-11,13H2,1H3,(H,25,28)
• InChIKey: JYFQGMQCKDEWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(3-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164277342
• PubChem CID: 42648807

CALCULATED PROPERTIES

• Acid pKa: 13.125676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2210932
• LogD (pH = 7.4): 2.2210927
• Log P: 2.2210937
• Molar Refractivity: 112.1022 cm^3
• Polarizability: 43.313263 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds