ethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate

C21H17FN2O2 — CID 921766

IUPACethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C21H17FN2O2/c1-2-26-21(25)16(12-23)11-17-14-24(20-6-4-3-5-19(17)20)13-15-7-9-18(22)10-8-15/h3-11,14H,2,13H2,1H3/b16-11+
InChIKeyVQAMAXDLEOTVKP-LFIBNONCSA-N
MW348.38 g/mol
LogP4.30
Rot. Bonds5

About ethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate (PubChem CID 921766) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate
PubChem CID921766
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Nameethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C21H17FN2O2/c1-2-26-21(25)16(12-23)11-17-14-24(20-6-4-3-5-19(17)20)13-15-7-9-18(22)10-8-15/h3-11,14H,2,13H2,1H3/b16-11+
InChIKeyVQAMAXDLEOTVKP-LFIBNONCSA-N
XLogP4.30
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.30
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-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate (CID 921766) is ethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of ethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate?
The InChIKey is VQAMAXDLEOTVKP-LFIBNONCSA-N. The full InChI is InChI=1S/C21H17FN2O2/c1-2-26-21(25)16(12-23)11-17-14-24(20-6-4-3-5-19(17)20)13-15-7-9-18(22)10-8-15/h3-11,14H,2,13H2,1H3/b16-11+.
What are the key properties of ethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate has a molecular weight of 348.38 g/mol, XLogP of 4.30, 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-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enoate is sourced from PubChem (CID 921766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).