(E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide

C16H17N3O2 — CID 878516

IUPAC(E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide
SMILESCCOc1c(/C=C(\C#N)C(N)=O)c2ccccc2n1CC
InChIInChI=1S/C16H17N3O2/c1-3-19-14-8-6-5-7-12(14)13(16(19)21-4-2)9-11(10-17)15(18)20/h5-9H,3-4H2,1-2H3,(H2,18,20)/b11-9+
InChIKeyXSLQSGUJFLECFF-PKNBQFBNSA-N
MW283.33 g/mol
LogP2.45
Rot. Bonds5

About (E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide

(E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide (PubChem CID 878516) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide
PubChem CID878516
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide
SMILESCCOc1c(/C=C(\C#N)C(N)=O)c2ccccc2n1CC
InChIInChI=1S/C16H17N3O2/c1-3-19-14-8-6-5-7-12(14)13(16(19)21-4-2)9-11(10-17)15(18)20/h5-9H,3-4H2,1-2H3,(H2,18,20)/b11-9+
InChIKeyXSLQSGUJFLECFF-PKNBQFBNSA-N
XLogP2.45
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
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 (E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide (CID 878516) is (E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide is CCOc1c(/C=C(\C#N)C(N)=O)c2ccccc2n1CC.
What is the InChIKey of (E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide?
The InChIKey is XSLQSGUJFLECFF-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-19-14-8-6-5-7-12(14)13(16(19)21-4-2)9-11(10-17)15(18)20/h5-9H,3-4H2,1-2H3,(H2,18,20)/b11-9+.
What are the key properties of (E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide?
(E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide has a molecular weight of 283.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-ethoxy-1-ethylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 878516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).