[3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate

C18H14F3N3O5S — CID 21272686

IUPAC[3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1nc2cc3c(cc2[nH]1)C(C)C(=O)N3
InChIInChI=1S/C18H14F3N3O5S/c1-8-11-6-13-14(7-12(11)24-17(8)25)23-16(22-13)10-4-3-9(5-15(10)28-2)29-30(26,27)18(19,20)21/h3-8H,1-2H3,(H,22,23)(H,24,25)
InChIKeyHSYJISVMDJEAMO-UHFFFAOYSA-N
MW441.39 g/mol
LogP3.52
Rot. Bonds4

About [3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate

[3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 21272686) has the molecular formula C18H14F3N3O5S and a molecular weight of 441.39 g/mol. Its IUPAC name is [3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID21272686
Molecular FormulaC18H14F3N3O5S
Molecular Weight441.39 g/mol
Exact Mass441.06
IUPAC Name[3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1nc2cc3c(cc2[nH]1)C(C)C(=O)N3
InChIInChI=1S/C18H14F3N3O5S/c1-8-11-6-13-14(7-12(11)24-17(8)25)23-16(22-13)10-4-3-9(5-15(10)28-2)29-30(26,27)18(19,20)21/h3-8H,1-2H3,(H,22,23)(H,24,25)
InChIKeyHSYJISVMDJEAMO-UHFFFAOYSA-N
XLogP3.52
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate (CID 21272686) is [3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1nc2cc3c(cc2[nH]1)C(C)C(=O)N3.
What is the InChIKey of [3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is HSYJISVMDJEAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5S/c1-8-11-6-13-14(7-12(11)24-17(8)25)23-16(22-13)10-4-3-9(5-15(10)28-2)29-30(26,27)18(19,20)21/h3-8H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of [3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate?
[3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 441.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 21272686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).