methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate

C19H16N2O4 — CID 118118794

IUPACmethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1
InChIInChI=1S/C19H16N2O4/c1-24-13-3-5-16-15(11-13)14(18(21-16)19(23)25-2)4-6-17(22)12-7-9-20-10-8-12/h3-11,21H,1-2H3/b6-4+
InChIKeyQEMYIUNLDLZCAD-GQCTYLIASA-N
MW336.35 g/mol
LogP3.25
Rot. Bonds5

About methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate

methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate (PubChem CID 118118794) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
PubChem CID118118794
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namemethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1
InChIInChI=1S/C19H16N2O4/c1-24-13-3-5-16-15(11-13)14(18(21-16)19(23)25-2)4-6-17(22)12-7-9-20-10-8-12/h3-11,21H,1-2H3/b6-4+
InChIKeyQEMYIUNLDLZCAD-GQCTYLIASA-N
XLogP3.25
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate (CID 118118794) is methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1.
What is the InChIKey of methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The InChIKey is QEMYIUNLDLZCAD-GQCTYLIASA-N. The full InChI is InChI=1S/C19H16N2O4/c1-24-13-3-5-16-15(11-13)14(18(21-16)19(23)25-2)4-6-17(22)12-7-9-20-10-8-12/h3-11,21H,1-2H3/b6-4+.
What are the key properties of methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 118118794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).