ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate

C14H12N2O2 — CID 688356

IUPACethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIInChI=1S/C14H12N2O2/c1-2-18-14(17)10(8-15)7-11-9-16-13-6-4-3-5-12(11)13/h3-7,9,16H,2H2,1H3/b10-7+
InChIKeyXDRLIASMKGKPDX-JXMROGBWSA-N
MW240.26 g/mol
LogP2.64
Rot. Bonds3

About ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate (PubChem CID 688356) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
PubChem CID688356
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Nameethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIInChI=1S/C14H12N2O2/c1-2-18-14(17)10(8-15)7-11-9-16-13-6-4-3-5-12(11)13/h3-7,9,16H,2H2,1H3/b10-7+
InChIKeyXDRLIASMKGKPDX-JXMROGBWSA-N
XLogP2.64
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
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 ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate (CID 688356) is ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
The InChIKey is XDRLIASMKGKPDX-JXMROGBWSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-2-18-14(17)10(8-15)7-11-9-16-13-6-4-3-5-12(11)13/h3-7,9,16H,2H2,1H3/b10-7+.
What are the key properties of ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate has a molecular weight of 240.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 688356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).