12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaene

• ChemBase ID: 128396
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: CN1CCn2c3c(cc(cc3)OC)c3c2C1=NCC3
• Canonical SMILES: COc1ccc2c(c1)c1CCN=C3c1n2CCN3C
• InChI: InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3
• InChIKey: GVXBHSBKKJRBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-5,9(16),10,12,14-pentaene
• IUPAC Traditional name: metralindole
• Synonyms: Metralindole

Database IDs

• CAS Number: 53734-79-5
• PubChem SID: 162222703
• PubChem CID: 68713
• Chemspider ID: 61964
• Unique Ingredient Identifier: 2QW3FL6OPA
• Wikipedia Title: Metralindole

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.76693404
• LogD (pH = 7.4): 0.1056349
• Log P: 1.6101073
• Molar Refractivity: 75.9461 cm^3
• Polarizability: 29.342327 Å^3
• Polar Surface Area: 29.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only