1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol

C12H12ClF3N2O3S — CID 58979631

IUPAC1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol
SMILESCC(O)(CCl)c1cc2nc(C(F)(F)F)ccc2n1S(C)(=O)=O
InChIInChI=1S/C12H12ClF3N2O3S/c1-11(19,6-13)10-5-7-8(18(10)22(2,20)21)3-4-9(17-7)12(14,15)16/h3-5,19H,6H2,1-2H3
InChIKeyIHMGAMWNXCCVEC-UHFFFAOYSA-N
MW356.75 g/mol
LogP2.31
Rot. Bonds3

About 1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol

1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol (PubChem CID 58979631) has the molecular formula C12H12ClF3N2O3S and a molecular weight of 356.75 g/mol. Its IUPAC name is 1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol
PubChem CID58979631
Molecular FormulaC12H12ClF3N2O3S
Molecular Weight356.75 g/mol
Exact Mass356.02
IUPAC Name1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol
SMILESCC(O)(CCl)c1cc2nc(C(F)(F)F)ccc2n1S(C)(=O)=O
InChIInChI=1S/C12H12ClF3N2O3S/c1-11(19,6-13)10-5-7-8(18(10)22(2,20)21)3-4-9(17-7)12(14,15)16/h3-5,19H,6H2,1-2H3
InChIKeyIHMGAMWNXCCVEC-UHFFFAOYSA-N
XLogP2.31
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.75
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol
CID 11698798
1-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde
CID 105485170
4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid
CID 71059626
1-hydroxy-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine
CID 172748006
2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole
CID 70545396
N-[2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 114562262
1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole
CID 22903244
5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxamide
CID 68556730
6-(chloromethyl)-2-(trifluoromethyl)quinoline
CID 21082225
5-[chloro(difluoro)methyl]sulfonyl-1,2-dimethylbenzimidazole
CID 12993845
tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate
CID 163361237
5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
CID 166139012

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol?
The IUPAC name of 1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol (CID 58979631) is 1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol.
What is the SMILES notation for 1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol?
The canonical SMILES for 1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol is CC(O)(CCl)c1cc2nc(C(F)(F)F)ccc2n1S(C)(=O)=O.
What is the InChIKey of 1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol?
The InChIKey is IHMGAMWNXCCVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3S/c1-11(19,6-13)10-5-7-8(18(10)22(2,20)21)3-4-9(17-7)12(14,15)16/h3-5,19H,6H2,1-2H3.
What are the key properties of 1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol?
1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol has a molecular weight of 356.75 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[1-methylsulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol is sourced from PubChem (CID 58979631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).