1-[3-(4-bromophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase ID: 190440
• Molecular Formular: C28H29BrN2O5
• Molecular Mass: 553.44426
• Monoisotopic Mass: 552.12598404
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc(Br)cc1)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1COc1ccc(cc1)Br)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C26H25BrN2O3.C2H4O2/c1-30-20-8-9-23-22(14-20)21-11-12-28-25(26(21)29-23)16-3-10-24(31-2)17(13-16)15-32-19-6-4-18(27)5-7-19;1-2(3)4/h3-10,13-14,25,28-29H,11-12,15H2,1-2H3;1H3,(H,3,4)
• InChIKey: DNAGQJAAYJIMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-bromophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid
• IUPAC Traditional name: 1-[3-(4-bromophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

Database IDs

• PubChem SID: 164246350
• PubChem CID: 52993691

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7562687
• LogD (pH = 7.4): 4.478713
• Log P: 5.3946986
• Molar Refractivity: 129.4874 cm^3
• Polarizability: 51.152153 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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