(E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide

C23H17F3N2O3S2 — CID 44626976

IUPAC(E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C23H17F3N2O3S2/c24-23(25,26)19-7-1-4-16(14-19)15-28-12-11-18-6-2-5-17(22(18)28)9-10-20(29)27-33(30,31)21-8-3-13-32-21/h1-14H,15H2,(H,27,29)/b10-9+
InChIKeyIBOCDXQRWPZNDI-MDZDMXLPSA-N
MW490.53 g/mol
LogP5.29
Rot. Bonds6

About (E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide

(E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide (PubChem CID 44626976) has the molecular formula C23H17F3N2O3S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is (E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide
PubChem CID44626976
Molecular FormulaC23H17F3N2O3S2
Molecular Weight490.53 g/mol
Exact Mass490.06
IUPAC Name(E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C23H17F3N2O3S2/c24-23(25,26)19-7-1-4-16(14-19)15-28-12-11-18-6-2-5-17(22(18)28)9-10-20(29)27-33(30,31)21-8-3-13-32-21/h1-14H,15H2,(H,27,29)/b10-9+
InChIKeyIBOCDXQRWPZNDI-MDZDMXLPSA-N
XLogP5.29
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide (CID 44626976) is (E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide is O=C(/C=C/c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)NS(=O)(=O)c1cccs1.
What is the InChIKey of (E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide?
The InChIKey is IBOCDXQRWPZNDI-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H17F3N2O3S2/c24-23(25,26)19-7-1-4-16(14-19)15-28-12-11-18-6-2-5-17(22(18)28)9-10-20(29)27-33(30,31)21-8-3-13-32-21/h1-14H,15H2,(H,27,29)/b10-9+.
What are the key properties of (E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide?
(E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide has a molecular weight of 490.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide is sourced from PubChem (CID 44626976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).