ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate

C15H14N2O2 — CID 5412270

IUPACethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cn(C)c2ccccc12
InChIInChI=1S/C15H14N2O2/c1-3-19-15(18)11(9-16)8-12-10-17(2)14-7-5-4-6-13(12)14/h4-8,10H,3H2,1-2H3/b11-8-
InChIKeyJGAZKYUUHHFJCQ-FLIBITNWSA-N
MW254.29 g/mol
LogP2.65
Rot. Bonds3

About ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate

ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate (PubChem CID 5412270) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate
PubChem CID5412270
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Nameethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cn(C)c2ccccc12
InChIInChI=1S/C15H14N2O2/c1-3-19-15(18)11(9-16)8-12-10-17(2)14-7-5-4-6-13(12)14/h4-8,10H,3H2,1-2H3/b11-8-
InChIKeyJGAZKYUUHHFJCQ-FLIBITNWSA-N
XLogP2.65
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.65
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 (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate (CID 5412270) is ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C\c1cn(C)c2ccccc12.
What is the InChIKey of ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate?
The InChIKey is JGAZKYUUHHFJCQ-FLIBITNWSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-3-19-15(18)11(9-16)8-12-10-17(2)14-7-5-4-6-13(12)14/h4-8,10H,3H2,1-2H3/b11-8-.
What are the key properties of ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate has a molecular weight of 254.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate is sourced from PubChem (CID 5412270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).