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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Related Compounds

(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156374
7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 123606083
(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118141743
(4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene
CID 135285963
7-bromo-6-fluoro-1-phenyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-3-one
CID 118141689
(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 175999013
(1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 138549282
5-bromo-1-(2,3-dihydro-1H-inden-2-yl)-6-fluorobenzimidazol-2-amine
CID 107853135
(1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156452
2-[(1R,3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid
CID 122619860
6-bromo-1-(2-ethylcyclohexyl)-5-fluorobenzimidazol-2-amine
CID 116738177
3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione
CID 116738405

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).