(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

C17H13BrF2N2O2 — CID 118156351

IUPAC(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILESO[C@H]1C[C@H](c2ccccc2OC(F)F)n2c1nc1ccc(Br)cc12
InChIInChI=1S/C17H13BrF2N2O2/c18-9-5-6-11-13(7-9)22-12(8-14(23)16(22)21-11)10-3-1-2-4-15(10)24-17(19)20/h1-7,12,14,17,23H,8H2/t12-,14+/m1/s1
InChIKeyOJADLTPTAMHCAZ-OCCSQVGLSA-N
MW395.20 g/mol
LogP4.43
Rot. Bonds3

About (1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (PubChem CID 118156351) has the molecular formula C17H13BrF2N2O2 and a molecular weight of 395.20 g/mol. Its IUPAC name is (1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.

Molecular Properties

Compound Name(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
PubChem CID118156351
Molecular FormulaC17H13BrF2N2O2
Molecular Weight395.20 g/mol
Exact Mass394.01
IUPAC Name(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILESO[C@H]1C[C@H](c2ccccc2OC(F)F)n2c1nc1ccc(Br)cc12
InChIInChI=1S/C17H13BrF2N2O2/c18-9-5-6-11-13(7-9)22-12(8-14(23)16(22)21-11)10-3-1-2-4-15(10)24-17(19)20/h1-7,12,14,17,23H,8H2/t12-,14+/m1/s1
InChIKeyOJADLTPTAMHCAZ-OCCSQVGLSA-N
XLogP4.43
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The IUPAC name of (1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (CID 118156351) is (1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.
What is the SMILES notation for (1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The canonical SMILES for (1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is O[C@H]1C[C@H](c2ccccc2OC(F)F)n2c1nc1ccc(Br)cc12.
What is the InChIKey of (1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The InChIKey is OJADLTPTAMHCAZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H13BrF2N2O2/c18-9-5-6-11-13(7-9)22-12(8-14(23)16(22)21-11)10-3-1-2-4-15(10)24-17(19)20/h1-7,12,14,17,23H,8H2/t12-,14+/m1/s1.
What are the key properties of (1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol has a molecular weight of 395.20 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is sourced from PubChem (CID 118156351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).