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

• ChemBase ID: 225655
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCN1C(=O)c2c(C1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C23H23N3O3/c1-29-16-6-7-20-18(12-16)19-14-25(10-8-21(19)24-20)22(27)9-11-26-13-15-4-2-3-5-17(15)23(26)28/h2-7,12,24H,8-11,13-14H2,1H3
• InChIKey: MQUIYBASKDOZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281565
• PubChem CID: 71753434

CALCULATED PROPERTIES

• Acid pKa: 15.18821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7746229
• LogD (pH = 7.4): 1.7746232
• Log P: 1.7746232
• Molar Refractivity: 111.3438 cm^3
• Polarizability: 43.104305 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds