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

C13H10N2O2 — CID 773368

IUPACmethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIInChI=1S/C13H10N2O2/c1-17-13(16)9(7-14)6-10-8-15-12-5-3-2-4-11(10)12/h2-6,8,15H,1H3/b9-6+
InChIKeyJRKWEDQGUNBTEE-RMKNXTFCSA-N
MW226.23 g/mol
LogP2.25
Rot. Bonds2

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

methyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate (PubChem CID 773368) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
PubChem CID773368
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Namemethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIInChI=1S/C13H10N2O2/c1-17-13(16)9(7-14)6-10-8-15-12-5-3-2-4-11(10)12/h2-6,8,15H,1H3/b9-6+
InChIKeyJRKWEDQGUNBTEE-RMKNXTFCSA-N
XLogP2.25
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.25
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 methyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate (CID 773368) is methyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate is COC(=O)/C(C#N)=C/c1c[nH]c2ccccc12.
What is the InChIKey of methyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
The InChIKey is JRKWEDQGUNBTEE-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-17-13(16)9(7-14)6-10-8-15-12-5-3-2-4-11(10)12/h2-6,8,15H,1H3/b9-6+.
What are the key properties of methyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
methyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate has a molecular weight of 226.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 773368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).