ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate

C21H16F2N2O2 — CID 137385135

IUPACethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(Cc2cc(F)cc(F)c2)c2ccccc12
InChIInChI=1S/C21H16F2N2O2/c1-2-27-21(26)15(11-24)9-16-13-25(20-6-4-3-5-19(16)20)12-14-7-17(22)10-18(23)8-14/h3-10,13H,2,12H2,1H3/b15-9+
InChIKeyAWESTSVRDKNDOJ-OQLLNIDSSA-N
MW366.37 g/mol
LogP4.44
Rot. Bonds5

About ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate (PubChem CID 137385135) has the molecular formula C21H16F2N2O2 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate
PubChem CID137385135
Molecular FormulaC21H16F2N2O2
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Nameethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(Cc2cc(F)cc(F)c2)c2ccccc12
InChIInChI=1S/C21H16F2N2O2/c1-2-27-21(26)15(11-24)9-16-13-25(20-6-4-3-5-19(16)20)12-14-7-17(22)10-18(23)8-14/h3-10,13H,2,12H2,1H3/b15-9+
InChIKeyAWESTSVRDKNDOJ-OQLLNIDSSA-N
XLogP4.44
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate (CID 137385135) is ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cn(Cc2cc(F)cc(F)c2)c2ccccc12.
What is the InChIKey of ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate?
The InChIKey is AWESTSVRDKNDOJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H16F2N2O2/c1-2-27-21(26)15(11-24)9-16-13-25(20-6-4-3-5-19(16)20)12-14-7-17(22)10-18(23)8-14/h3-10,13H,2,12H2,1H3/b15-9+.
What are the key properties of ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate has a molecular weight of 366.37 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoate is sourced from PubChem (CID 137385135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).