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

C20H18F3NO5S — CID 46216453

IUPACmethyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(S(=O)(=O)c2ccccc2)c2cc(C(F)(F)F)c(OC)cc12
InChIInChI=1S/C20H18F3NO5S/c1-12-14(10-19(25)29-3)15-9-18(28-2)16(20(21,22)23)11-17(15)24(12)30(26,27)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3
InChIKeyZJGDMLURPPVCHE-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.93
Rot. Bonds5

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

methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate (PubChem CID 46216453) has the molecular formula C20H18F3NO5S and a molecular weight of 441.43 g/mol. Its IUPAC name is methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate
PubChem CID46216453
Molecular FormulaC20H18F3NO5S
Molecular Weight441.43 g/mol
Exact Mass441.09
IUPAC Namemethyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(S(=O)(=O)c2ccccc2)c2cc(C(F)(F)F)c(OC)cc12
InChIInChI=1S/C20H18F3NO5S/c1-12-14(10-19(25)29-3)15-9-18(28-2)16(20(21,22)23)11-17(15)24(12)30(26,27)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3
InChIKeyZJGDMLURPPVCHE-UHFFFAOYSA-N
XLogP3.93
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate?
The IUPAC name of methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate (CID 46216453) is methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate is COC(=O)Cc1c(C)n(S(=O)(=O)c2ccccc2)c2cc(C(F)(F)F)c(OC)cc12.
What is the InChIKey of methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate?
The InChIKey is ZJGDMLURPPVCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO5S/c1-12-14(10-19(25)29-3)15-9-18(28-2)16(20(21,22)23)11-17(15)24(12)30(26,27)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate?
methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate has a molecular weight of 441.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate is sourced from PubChem (CID 46216453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).