2-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione; acetic acid

• ChemBase ID: 187676
• Molecular Formular: C30H29N3O6
• Molecular Mass: 527.56776
• Monoisotopic Mass: 527.20563566
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1cc(C2c3[nH]c4c(c3CCN2)cc(cc4)OC)ccc1OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1CN1C(=O)c2c(C1=O)cccc2)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C28H25N3O4.C2H4O2/c1-34-18-8-9-23-22(14-18)19-11-12-29-25(26(19)30-23)16-7-10-24(35-2)17(13-16)15-31-27(32)20-5-3-4-6-21(20)28(31)33;1-2(3)4/h3-10,13-14,25,29-30H,11-12,15H2,1-2H3;1H3,(H,3,4)
• InChIKey: SZVIPQWIVQNMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione; acetic acid
• IUPAC Traditional name: 2-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]isoindole-1,3-dione; acetic acid

Database IDs

• PubChem SID: 164243586
• PubChem CID: 52993537

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0774976
• LogD (pH = 7.4): 2.7979228
• Log P: 3.7274704
• Molar Refractivity: 133.5549 cm^3
• Polarizability: 51.624184 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds