(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide

C23H20FN5O — CID 55971582

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide
SMILESN#CCCn1cc(/C=C/C(=O)NCCNc2cccc(F)c2C#N)c2ccccc21
InChIInChI=1S/C23H20FN5O/c24-20-6-3-7-21(19(20)15-26)27-12-13-28-23(30)10-9-17-16-29(14-4-11-25)22-8-2-1-5-18(17)22/h1-3,5-10,16,27H,4,12-14H2,(H,28,30)/b10-9+
InChIKeyVNDUGKJIJQLURW-MDZDMXLPSA-N
MW401.45 g/mol
LogP3.81
Rot. Bonds8

About (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide (PubChem CID 55971582) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide
PubChem CID55971582
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide
SMILESN#CCCn1cc(/C=C/C(=O)NCCNc2cccc(F)c2C#N)c2ccccc21
InChIInChI=1S/C23H20FN5O/c24-20-6-3-7-21(19(20)15-26)27-12-13-28-23(30)10-9-17-16-29(14-4-11-25)22-8-2-1-5-18(17)22/h1-3,5-10,16,27H,4,12-14H2,(H,28,30)/b10-9+
InChIKeyVNDUGKJIJQLURW-MDZDMXLPSA-N
XLogP3.81
TPSA93.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide (CID 55971582) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide is N#CCCn1cc(/C=C/C(=O)NCCNc2cccc(F)c2C#N)c2ccccc21.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide?
The InChIKey is VNDUGKJIJQLURW-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H20FN5O/c24-20-6-3-7-21(19(20)15-26)27-12-13-28-23(30)10-9-17-16-29(14-4-11-25)22-8-2-1-5-18(17)22/h1-3,5-10,16,27H,4,12-14H2,(H,28,30)/b10-9+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide has a molecular weight of 401.45 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 55971582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).