tris(2-methoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol); acetic acid

• ChemBase ID: 188509
• Molecular Formular: C56H58N6O8
• Molecular Mass: 943.09512
• Monoisotopic Mass: 942.43161285
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)O)OC)cccc3.c12[nH]c3c(c1CCNC2c1cc(c(cc1)O)OC)cccc3.c12[nH]c3c(c1CCNC2c1cc(c(cc1)O)OC)cccc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1cc(ccc1O)C1NCCc2c1[nH]c1c2cccc1.COc1cc(ccc1O)C1NCCc2c1[nH]c1c2cccc1.COc1cc(ccc1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/3C18H18N2O2.C2H4O2/c3*1-22-16-10-11(6-7-15(16)21)17-18-13(8-9-19-17)12-4-2-3-5-14(12)20-18;1-2(3)4/h3*2-7,10,17,19-21H,8-9H2,1H3;1H3,(H,3,4)
• InChIKey: ZQEFYTPJJFYWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-methoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol); acetic acid
• IUPAC Traditional name: tris(2-methoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol); acetic acid

Database IDs

• PubChem SID: 164244419
• PubChem CID: 52993607

CALCULATED PROPERTIES

• Acid pKa: 9.927634
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.35024998
• LogD (pH = 7.4): 2.0804667
• Log P: 2.804796
• Molar Refractivity: 86.3065 cm^3
• Polarizability: 34.518166 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Solv.with 0,3 CH3COOH
• Description: Conformers & Protomers
• Classification: Derivatives & analogs of Natural Compounds