ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate

C20H19F3N2O4S — CID 142441044

IUPACethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccc(S(C)(=O)=O)cc2C(F)(F)F)c2ncccc12
InChIInChI=1S/C20H19F3N2O4S/c1-4-29-19(26)17-12(2)25(18-15(17)6-5-9-24-18)11-13-7-8-14(30(3,27)28)10-16(13)20(21,22)23/h5-10H,4,11H2,1-3H3
InChIKeyRMHNJXIIDJFZIM-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.99
Rot. Bonds5

About ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 142441044) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID142441044
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Nameethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccc(S(C)(=O)=O)cc2C(F)(F)F)c2ncccc12
InChIInChI=1S/C20H19F3N2O4S/c1-4-29-19(26)17-12(2)25(18-15(17)6-5-9-24-18)11-13-7-8-14(30(3,27)28)10-16(13)20(21,22)23/h5-10H,4,11H2,1-3H3
InChIKeyRMHNJXIIDJFZIM-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate (CID 142441044) is ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccc(S(C)(=O)=O)cc2C(F)(F)F)c2ncccc12.
What is the InChIKey of ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is RMHNJXIIDJFZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-4-29-19(26)17-12(2)25(18-15(17)6-5-9-24-18)11-13-7-8-14(30(3,27)28)10-16(13)20(21,22)23/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 440.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 142441044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).