2-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 188090
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1cc(C2c3[nH]c4c(c3CCN2)cccc4)ccc1OC
• Canonical SMILES: COc1ccc(cc1CN1C(=O)c2c(C1=O)cccc2)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C27H23N3O3/c1-33-23-11-10-16(24-25-19(12-13-28-24)18-6-4-5-9-22(18)29-25)14-17(23)15-30-26(31)20-7-2-3-8-21(20)27(30)32/h2-11,14,24,28-29H,12-13,15H2,1H3
• InChIKey: YKIMNPLHZNTZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]isoindole-1,3-dione

Database IDs

• PubChem SID: 164244000
• PubChem CID: 3637380

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.251857
• LogD (pH = 7.4): 2.9751453
• Log P: 3.8851416
• Molar Refractivity: 127.0917 cm^3
• Polarizability: 49.117264 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers & Protomers
• Classification: Derivatives & analogs of Natural Compounds