tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate

C21H19Cl2F3N2O4S — CID 59277427

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2[nH]cc(C(F)(F)F)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H19Cl2F3N2O4S/c1-20(2,3)32-19(29)11-28(33(30,31)15-7-12(22)6-13(23)8-15)14-4-5-18-16(9-14)17(10-27-18)21(24,25)26/h4-10,27H,11H2,1-3H3
InChIKeyODVIYOPSUSDPBL-UHFFFAOYSA-N
MW523.36 g/mol
LogP6.03
Rot. Bonds5

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate (PubChem CID 59277427) has the molecular formula C21H19Cl2F3N2O4S and a molecular weight of 523.36 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate
PubChem CID59277427
Molecular FormulaC21H19Cl2F3N2O4S
Molecular Weight523.36 g/mol
Exact Mass522.04
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2[nH]cc(C(F)(F)F)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H19Cl2F3N2O4S/c1-20(2,3)32-19(29)11-28(33(30,31)15-7-12(22)6-13(23)8-15)14-4-5-18-16(9-14)17(10-27-18)21(24,25)26/h4-10,27H,11H2,1-3H3
InChIKeyODVIYOPSUSDPBL-UHFFFAOYSA-N
XLogP6.03
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.36
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate (CID 59277427) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2[nH]cc(C(F)(F)F)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate?
The InChIKey is ODVIYOPSUSDPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O4S/c1-20(2,3)32-19(29)11-28(33(30,31)15-7-12(22)6-13(23)8-15)14-4-5-18-16(9-14)17(10-27-18)21(24,25)26/h4-10,27H,11H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate has a molecular weight of 523.36 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]acetate is sourced from PubChem (CID 59277427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).