2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane

C19H20BrFN2O — CID 145244192

IUPAC2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane
SMILESCC.CC1CC(c2ccccc2O)n2c1nc1cc(F)c(Br)cc12
InChIInChI=1S/C17H14BrFN2O.C2H6/c1-9-6-14(10-4-2-3-5-16(10)22)21-15-7-11(18)12(19)8-13(15)20-17(9)21;1-2/h2-5,7-9,14,22H,6H2,1H3;1-2H3
InChIKeyVNHFOLKUCAKSAD-UHFFFAOYSA-N
MW391.28 g/mol
LogP5.77
Rot. Bonds1

About 2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane

2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane (PubChem CID 145244192) has the molecular formula C19H20BrFN2O and a molecular weight of 391.28 g/mol. Its IUPAC name is 2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane.

Molecular Properties

Compound Name2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane
PubChem CID145244192
Molecular FormulaC19H20BrFN2O
Molecular Weight391.28 g/mol
Exact Mass390.07
IUPAC Name2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane
SMILESCC.CC1CC(c2ccccc2O)n2c1nc1cc(F)c(Br)cc12
InChIInChI=1S/C17H14BrFN2O.C2H6/c1-9-6-14(10-4-2-3-5-16(10)22)21-15-7-11(18)12(19)8-13(15)20-17(9)21;1-2/h2-5,7-9,14,22H,6H2,1H3;1-2H3
InChIKeyVNHFOLKUCAKSAD-UHFFFAOYSA-N
XLogP5.77
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.28
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane?
The IUPAC name of 2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane (CID 145244192) is 2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane.
What is the SMILES notation for 2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane?
The canonical SMILES for 2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane is CC.CC1CC(c2ccccc2O)n2c1nc1cc(F)c(Br)cc12.
What is the InChIKey of 2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane?
The InChIKey is VNHFOLKUCAKSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O.C2H6/c1-9-6-14(10-4-2-3-5-16(10)22)21-15-7-11(18)12(19)8-13(15)20-17(9)21;1-2/h2-5,7-9,14,22H,6H2,1H3;1-2H3.
What are the key properties of 2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane?
2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane has a molecular weight of 391.28 g/mol, XLogP of 5.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane is sourced from PubChem (CID 145244192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).