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

C21H20N2O4 — CID 118118795

IUPACpropyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1
InChIInChI=1S/C21H20N2O4/c1-3-12-27-21(25)20-16(5-7-19(24)14-8-10-22-11-9-14)17-13-15(26-2)4-6-18(17)23-20/h4-11,13,23H,3,12H2,1-2H3/b7-5+
InChIKeyUYIUMIAGZFCLKR-FNORWQNLSA-N
MW364.40 g/mol
LogP4.03
Rot. Bonds7

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

propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate (PubChem CID 118118795) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
PubChem CID118118795
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namepropyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1
InChIInChI=1S/C21H20N2O4/c1-3-12-27-21(25)20-16(5-7-19(24)14-8-10-22-11-9-14)17-13-15(26-2)4-6-18(17)23-20/h4-11,13,23H,3,12H2,1-2H3/b7-5+
InChIKeyUYIUMIAGZFCLKR-FNORWQNLSA-N
XLogP4.03
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.03
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 propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The IUPAC name of propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate (CID 118118795) is propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate.
What is the SMILES notation for propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The canonical SMILES for propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate is CCCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1.
What is the InChIKey of propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The InChIKey is UYIUMIAGZFCLKR-FNORWQNLSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-12-27-21(25)20-16(5-7-19(24)14-8-10-22-11-9-14)17-13-15(26-2)4-6-18(17)23-20/h4-11,13,23H,3,12H2,1-2H3/b7-5+.
What are the key properties of propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 118118795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).