12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,9(16),10,12,14-pentaene hydrochloride

• ChemBase ID: 53511
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: c12n3c4c(c1CCN=C2N(CC3)C)cc(cc4)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCN=C3c1n2CCN3C.Cl
• InChI: InChI=1S/C15H17N3O.ClH/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;1H
• InChIKey: RQQVSZWEVNAKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,9(16),10,12,14-pentaene hydrochloride; 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 hydrochloride
• IUPAC Traditional name: metralindole hydrochloride
• Synonyms: 9-Methoxy-4-methyl-2,4,5,6-tetrahydro-1H-3,4,6a-triazafluoranthene hydrochloride

Database IDs

• CAS Number: 53734-79-5
• MDL Number: MFCD00420801
• PubChem SID: 162058274
• PubChem CID: 171296

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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