3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1H-indol-5-ol

• ChemBase ID: 129309
• Molecular Formular: C23H26N2O
• Molecular Mass: 346.46534
• Monoisotopic Mass: 346.20451346
• SMILES: Oc1ccc2c(c1)c(c[nH]2)CCCCN1CC=C(c2ccccc2)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2
• InChI: InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
• InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1H-indol-5-ol
• IUPAC Traditional name: roxindole
• Synonyms: Roxindole

Database IDs

• CAS Number: 112192-04-8
• PubChem SID: 162223603
• PubChem CID: 219050
• Chemspider ID: 189880
• IUPHAR ligand ID: 52
• Unique Ingredient Identifier: 43227SMS0O
• Wikipedia Title: Roxindole

CALCULATED PROPERTIES

• Acid pKa: 9.746311
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7283143
• LogD (pH = 7.4): 3.164625
• Log P: 4.4791107
• Molar Refractivity: 109.1067 cm^3
• Polarizability: 42.97559 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true