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

C20H19F3N2O2S — CID 142613619

IUPACmethyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(Cc2ccc(SC)cc2C(F)(F)F)c2ncccc12
InChIInChI=1S/C20H19F3N2O2S/c1-12-16(10-18(26)27-2)15-5-4-8-24-19(15)25(12)11-13-6-7-14(28-3)9-17(13)20(21,22)23/h4-9H,10-11H2,1-3H3
InChIKeyZDOBZXHPHXGIFF-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.85
Rot. Bonds5

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

methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate (PubChem CID 142613619) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
PubChem CID142613619
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Namemethyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(Cc2ccc(SC)cc2C(F)(F)F)c2ncccc12
InChIInChI=1S/C20H19F3N2O2S/c1-12-16(10-18(26)27-2)15-5-4-8-24-19(15)25(12)11-13-6-7-14(28-3)9-17(13)20(21,22)23/h4-9H,10-11H2,1-3H3
InChIKeyZDOBZXHPHXGIFF-UHFFFAOYSA-N
XLogP4.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate with MolForge

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Related Compounds

Fevipiprant
CID 23582412
Qav-680
CID 11508736
[1-(4-Ethanesulfonyl-2-trifluoromethyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11683632
2-[4-Methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10458032
[1-(4-Methanesulfinyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11530248
2-(2-methyl-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11551917
[1-(4-Methanesulfonyl-3-trifluoromethyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11575484
[1-(4-ethanesulfonyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11603173
(1-Benzyl-2-methyl-1h-pyrrolo[2,3-b]pyridin-3-yl)-acetic acid
CID 11608862
[4-chloro-1-(4-methanesulfonyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11618107
2-[2-Methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11645962
2-[2-Methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11652270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate (CID 142613619) is methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate is COC(=O)Cc1c(C)n(Cc2ccc(SC)cc2C(F)(F)F)c2ncccc12.
What is the InChIKey of methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The InChIKey is ZDOBZXHPHXGIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c1-12-16(10-18(26)27-2)15-5-4-8-24-19(15)25(12)11-13-6-7-14(28-3)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-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate has a molecular weight of 408.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate is sourced from PubChem (CID 142613619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).