methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate

C19H17F3N2O5S — CID 46216454

IUPACmethyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(S(=O)(=O)c2cccnc2)c2cc(C(F)(F)F)c(OC)cc12
InChIInChI=1S/C19H17F3N2O5S/c1-11-13(8-18(25)29-3)14-7-17(28-2)15(19(20,21)22)9-16(14)24(11)30(26,27)12-5-4-6-23-10-12/h4-7,9-10H,8H2,1-3H3
InChIKeyZCKAIQVZBYVBQZ-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.32
Rot. Bonds5

About methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate

methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate (PubChem CID 46216454) has the molecular formula C19H17F3N2O5S and a molecular weight of 442.42 g/mol. Its IUPAC name is methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate
PubChem CID46216454
Molecular FormulaC19H17F3N2O5S
Molecular Weight442.42 g/mol
Exact Mass442.08
IUPAC Namemethyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(S(=O)(=O)c2cccnc2)c2cc(C(F)(F)F)c(OC)cc12
InChIInChI=1S/C19H17F3N2O5S/c1-11-13(8-18(25)29-3)14-7-17(28-2)15(19(20,21)22)9-16(14)24(11)30(26,27)12-5-4-6-23-10-12/h4-7,9-10H,8H2,1-3H3
InChIKeyZCKAIQVZBYVBQZ-UHFFFAOYSA-N
XLogP3.32
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate (CID 46216454) is methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate is COC(=O)Cc1c(C)n(S(=O)(=O)c2cccnc2)c2cc(C(F)(F)F)c(OC)cc12.
What is the InChIKey of methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate?
The InChIKey is ZCKAIQVZBYVBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O5S/c1-11-13(8-18(25)29-3)14-7-17(28-2)15(19(20,21)22)9-16(14)24(11)30(26,27)12-5-4-6-23-10-12/h4-7,9-10H,8H2,1-3H3.
What are the key properties of methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate?
methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate has a molecular weight of 442.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methoxy-2-methyl-1-pyridin-3-ylsulfonyl-6-(trifluoromethyl)indol-3-yl]acetate is sourced from PubChem (CID 46216454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).