methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate

C17H14F2N2O4S — CID 67219531

IUPACmethyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(S(=O)(=O)c2ccc(F)c(F)c2)c2ncccc12
InChIInChI=1S/C17H14F2N2O4S/c1-10-13(9-16(22)25-2)12-4-3-7-20-17(12)21(10)26(23,24)11-5-6-14(18)15(19)8-11/h3-8H,9H2,1-2H3
InChIKeyHDEHDWULOPYIIT-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate

methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate (PubChem CID 67219531) has the molecular formula C17H14F2N2O4S and a molecular weight of 380.37 g/mol. Its IUPAC name is methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate
PubChem CID67219531
Molecular FormulaC17H14F2N2O4S
Molecular Weight380.37 g/mol
Exact Mass380.06
IUPAC Namemethyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(S(=O)(=O)c2ccc(F)c(F)c2)c2ncccc12
InChIInChI=1S/C17H14F2N2O4S/c1-10-13(9-16(22)25-2)12-4-3-7-20-17(12)21(10)26(23,24)11-5-6-14(18)15(19)8-11/h3-8H,9H2,1-2H3
InChIKeyHDEHDWULOPYIIT-UHFFFAOYSA-N
XLogP2.58
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate (CID 67219531) is methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate is COC(=O)Cc1c(C)n(S(=O)(=O)c2ccc(F)c(F)c2)c2ncccc12.
What is the InChIKey of methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate?
The InChIKey is HDEHDWULOPYIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4S/c1-10-13(9-16(22)25-2)12-4-3-7-20-17(12)21(10)26(23,24)11-5-6-14(18)15(19)8-11/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate?
methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate has a molecular weight of 380.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,4-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetate is sourced from PubChem (CID 67219531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).