ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate

C18H15F3N2O4S — CID 4137800

IUPACethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2[nH]1
InChIInChI=1S/C18H15F3N2O4S/c1-2-27-17(24)15-9-11-5-3-8-14(16(11)22-15)23-28(25,26)13-7-4-6-12(10-13)18(19,20)21/h3-10,22-23H,2H2,1H3
InChIKeyYLCYICVUODGEHB-UHFFFAOYSA-N
MW412.39 g/mol
LogP4.16
Rot. Bonds5

About ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate

ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate (PubChem CID 4137800) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate
PubChem CID4137800
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Nameethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2[nH]1
InChIInChI=1S/C18H15F3N2O4S/c1-2-27-17(24)15-9-11-5-3-8-14(16(11)22-15)23-28(25,26)13-7-4-6-12(10-13)18(19,20)21/h3-10,22-23H,2H2,1H3
InChIKeyYLCYICVUODGEHB-UHFFFAOYSA-N
XLogP4.16
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate (CID 4137800) is ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2[nH]1.
What is the InChIKey of ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate?
The InChIKey is YLCYICVUODGEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c1-2-27-17(24)15-9-11-5-3-8-14(16(11)22-15)23-28(25,26)13-7-4-6-12(10-13)18(19,20)21/h3-10,22-23H,2H2,1H3.
What are the key properties of ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate?
ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate has a molecular weight of 412.39 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 4137800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).