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

C20H16N2O2 — CID 137374837

IUPACethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)c2ccccc12
InChIInChI=1S/C20H16N2O2/c1-2-24-20(23)15(13-21)12-16-14-22(17-8-4-3-5-9-17)19-11-7-6-10-18(16)19/h3-12,14H,2H2,1H3/b15-12+
InChIKeyVNSXFPLUPLKEPN-NTCAYCPXSA-N
MW316.36 g/mol
LogP4.10
Rot. Bonds4

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

ethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate (PubChem CID 137374837) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate
PubChem CID137374837
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Nameethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)c2ccccc12
InChIInChI=1S/C20H16N2O2/c1-2-24-20(23)15(13-21)12-16-14-22(17-8-4-3-5-9-17)19-11-7-6-10-18(16)19/h3-12,14H,2H2,1H3/b15-12+
InChIKeyVNSXFPLUPLKEPN-NTCAYCPXSA-N
XLogP4.10
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.10
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-phenylindol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate (CID 137374837) is ethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)c2ccccc12.
What is the InChIKey of ethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate?
The InChIKey is VNSXFPLUPLKEPN-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-2-24-20(23)15(13-21)12-16-14-22(17-8-4-3-5-9-17)19-11-7-6-10-18(16)19/h3-12,14H,2H2,1H3/b15-12+.
What are the key properties of ethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoate has a molecular weight of 316.36 g/mol, XLogP of 4.10, 4 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-phenylindol-3-yl)prop-2-enoate is sourced from PubChem (CID 137374837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).