(E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

C20H15Cl2N3O2 — CID 6063531

IUPAC(E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c(O)c(Cl)c1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H15Cl2N3O2/c21-16-8-12(9-17(22)19(16)26)7-14(10-23)20(27)24-6-5-13-11-25-18-4-2-1-3-15(13)18/h1-4,7-9,11,25-26H,5-6H2,(H,24,27)/b14-7+
InChIKeyFDSFUWITUGDVEQ-VGOFMYFVSA-N
MW400.27 g/mol
LogP4.45
Rot. Bonds5

About (E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

(E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 6063531) has the molecular formula C20H15Cl2N3O2 and a molecular weight of 400.27 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
PubChem CID6063531
Molecular FormulaC20H15Cl2N3O2
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name(E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c(O)c(Cl)c1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H15Cl2N3O2/c21-16-8-12(9-17(22)19(16)26)7-14(10-23)20(27)24-6-5-13-11-25-18-4-2-1-3-15(13)18/h1-4,7-9,11,25-26H,5-6H2,(H,24,27)/b14-7+
InChIKeyFDSFUWITUGDVEQ-VGOFMYFVSA-N
XLogP4.45
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 6063531) is (E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is N#C/C(=C\c1cc(Cl)c(O)c(Cl)c1)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The InChIKey is FDSFUWITUGDVEQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2/c21-16-8-12(9-17(22)19(16)26)7-14(10-23)20(27)24-6-5-13-11-25-18-4-2-1-3-15(13)18/h1-4,7-9,11,25-26H,5-6H2,(H,24,27)/b14-7+.
What are the key properties of (E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
(E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 400.27 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 6063531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).