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

C20H18N2O4 — CID 90306832

IUPACethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1
InChIInChI=1S/C20H18N2O4/c1-3-26-20(24)19-15(5-7-18(23)13-8-10-21-11-9-13)16-12-14(25-2)4-6-17(16)22-19/h4-12,22H,3H2,1-2H3/b7-5+
InChIKeyZJNQJBVFZCHFOI-FNORWQNLSA-N
MW350.37 g/mol
LogP3.64
Rot. Bonds6

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

ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate (PubChem CID 90306832) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
PubChem CID90306832
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Nameethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1
InChIInChI=1S/C20H18N2O4/c1-3-26-20(24)19-15(5-7-18(23)13-8-10-21-11-9-13)16-12-14(25-2)4-6-17(16)22-19/h4-12,22H,3H2,1-2H3/b7-5+
InChIKeyZJNQJBVFZCHFOI-FNORWQNLSA-N
XLogP3.64
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.64
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 ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate (CID 90306832) is ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1.
What is the InChIKey of ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The InChIKey is ZJNQJBVFZCHFOI-FNORWQNLSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-26-20(24)19-15(5-7-18(23)13-8-10-21-11-9-13)16-12-14(25-2)4-6-17(16)22-19/h4-12,22H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 90306832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).