(E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide

C25H20FN3O2S — CID 1132167

IUPAC(E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1cn(CCOc2ccccc2F)c2ccccc12)C(=O)NCc1cccs1
InChIInChI=1S/C25H20FN3O2S/c26-22-8-2-4-10-24(22)31-12-11-29-17-19(21-7-1-3-9-23(21)29)14-18(15-27)25(30)28-16-20-6-5-13-32-20/h1-10,13-14,17H,11-12,16H2,(H,28,30)/b18-14+
InChIKeyLBUYEQZOOVDBSJ-NBVRZTHBSA-N
MW445.52 g/mol
LogP5.14
Rot. Bonds8

About (E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 1132167) has the molecular formula C25H20FN3O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID1132167
Molecular FormulaC25H20FN3O2S
Molecular Weight445.52 g/mol
Exact Mass445.13
IUPAC Name(E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1cn(CCOc2ccccc2F)c2ccccc12)C(=O)NCc1cccs1
InChIInChI=1S/C25H20FN3O2S/c26-22-8-2-4-10-24(22)31-12-11-29-17-19(21-7-1-3-9-23(21)29)14-18(15-27)25(30)28-16-20-6-5-13-32-20/h1-10,13-14,17H,11-12,16H2,(H,28,30)/b18-14+
InChIKeyLBUYEQZOOVDBSJ-NBVRZTHBSA-N
XLogP5.14
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 1132167) is (E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is N#C/C(=C\c1cn(CCOc2ccccc2F)c2ccccc12)C(=O)NCc1cccs1.
What is the InChIKey of (E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is LBUYEQZOOVDBSJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H20FN3O2S/c26-22-8-2-4-10-24(22)31-12-11-29-17-19(21-7-1-3-9-23(21)29)14-18(15-27)25(30)28-16-20-6-5-13-32-20/h1-10,13-14,17H,11-12,16H2,(H,28,30)/b18-14+.
What are the key properties of (E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 445.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 1132167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).