methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate

C20H19F3N2O4S — CID 67219460

IUPACmethyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(Cc2ccc(S(C)(=O)=O)cc2C(F)(F)F)c2ncccc12
InChIInChI=1S/C20H19F3N2O4S/c1-12-16(10-18(26)29-2)15-5-4-8-24-19(15)25(12)11-13-6-7-14(30(3,27)28)9-17(13)20(21,22)23/h4-9H,10-11H2,1-3H3
InChIKeyQYYSOTBHCGFKAW-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate

methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate (PubChem CID 67219460) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
PubChem CID67219460
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Namemethyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(Cc2ccc(S(C)(=O)=O)cc2C(F)(F)F)c2ncccc12
InChIInChI=1S/C20H19F3N2O4S/c1-12-16(10-18(26)29-2)15-5-4-8-24-19(15)25(12)11-13-6-7-14(30(3,27)28)9-17(13)20(21,22)23/h4-9H,10-11H2,1-3H3
InChIKeyQYYSOTBHCGFKAW-UHFFFAOYSA-N
XLogP3.53
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate (CID 67219460) is methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate is COC(=O)Cc1c(C)n(Cc2ccc(S(C)(=O)=O)cc2C(F)(F)F)c2ncccc12.
What is the InChIKey of methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The InChIKey is QYYSOTBHCGFKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-12-16(10-18(26)29-2)15-5-4-8-24-19(15)25(12)11-13-6-7-14(30(3,27)28)9-17(13)20(21,22)23/h4-9H,10-11H2,1-3H3.
What are the key properties of methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate has a molecular weight of 440.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate is sourced from PubChem (CID 67219460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).