(3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

C17H12BrClF2N2O2 — CID 131979048

IUPAC(3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILESO[C@H]1CC(c2c(Cl)cccc2OC(F)F)n2c1nc1ccc(Br)cc12
InChIInChI=1S/C17H12BrClF2N2O2/c18-8-4-5-10-11(6-8)23-12(7-13(24)16(23)22-10)15-9(19)2-1-3-14(15)25-17(20)21/h1-6,12-13,17,24H,7H2/t12?,13-/m0/s1
InChIKeyVPLQBVZZRNJHNY-ABLWVSNPSA-N
MW429.65 g/mol
LogP5.08
Rot. Bonds3

About (3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

(3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (PubChem CID 131979048) has the molecular formula C17H12BrClF2N2O2 and a molecular weight of 429.65 g/mol. Its IUPAC name is (3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.

Molecular Properties

Compound Name(3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
PubChem CID131979048
Molecular FormulaC17H12BrClF2N2O2
Molecular Weight429.65 g/mol
Exact Mass427.97
IUPAC Name(3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILESO[C@H]1CC(c2c(Cl)cccc2OC(F)F)n2c1nc1ccc(Br)cc12
InChIInChI=1S/C17H12BrClF2N2O2/c18-8-4-5-10-11(6-8)23-12(7-13(24)16(23)22-10)15-9(19)2-1-3-14(15)25-17(20)21/h1-6,12-13,17,24H,7H2/t12?,13-/m0/s1
InChIKeyVPLQBVZZRNJHNY-ABLWVSNPSA-N
XLogP5.08
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 131964215
(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,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 118156351
(1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 140815182
(1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 138549282
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
3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol
CID 118156353
(1S,11S)-5-chloro-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 140815188
(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 134374671
[(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide
CID 153284977
(1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane
CID 171806201
(1R,11R)-18-(difluoromethoxy)-5-iodo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171806008

Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The IUPAC name of (3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (CID 131979048) is (3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.
What is the SMILES notation for (3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The canonical SMILES for (3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is O[C@H]1CC(c2c(Cl)cccc2OC(F)F)n2c1nc1ccc(Br)cc12.
What is the InChIKey of (3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The InChIKey is VPLQBVZZRNJHNY-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H12BrClF2N2O2/c18-8-4-5-10-11(6-8)23-12(7-13(24)16(23)22-10)15-9(19)2-1-3-14(15)25-17(20)21/h1-6,12-13,17,24H,7H2/t12?,13-/m0/s1.
What are the key properties of (3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
(3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol has a molecular weight of 429.65 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is sourced from PubChem (CID 131979048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).