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

C21H20N2O4 — CID 118118796

IUPACpropan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
SMILESCOc1ccc2[nH]c(C(=O)OC(C)C)c(/C=C/C(=O)c3ccncc3)c2c1
InChIInChI=1S/C21H20N2O4/c1-13(2)27-21(25)20-16(5-7-19(24)14-8-10-22-11-9-14)17-12-15(26-3)4-6-18(17)23-20/h4-13,23H,1-3H3/b7-5+
InChIKeyZYWNUOKLTFFMAO-FNORWQNLSA-N
MW364.40 g/mol
LogP4.03
Rot. Bonds6

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

propan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate (PubChem CID 118118796) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is propan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
PubChem CID118118796
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namepropan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
SMILESCOc1ccc2[nH]c(C(=O)OC(C)C)c(/C=C/C(=O)c3ccncc3)c2c1
InChIInChI=1S/C21H20N2O4/c1-13(2)27-21(25)20-16(5-7-19(24)14-8-10-22-11-9-14)17-12-15(26-3)4-6-18(17)23-20/h4-13,23H,1-3H3/b7-5+
InChIKeyZYWNUOKLTFFMAO-FNORWQNLSA-N
XLogP4.03
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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 propan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The IUPAC name of propan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate (CID 118118796) is propan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The canonical SMILES for propan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate is COc1ccc2[nH]c(C(=O)OC(C)C)c(/C=C/C(=O)c3ccncc3)c2c1.
What is the InChIKey of propan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
The InChIKey is ZYWNUOKLTFFMAO-FNORWQNLSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13(2)27-21(25)20-16(5-7-19(24)14-8-10-22-11-9-14)17-12-15(26-3)4-6-18(17)23-20/h4-13,23H,1-3H3/b7-5+.
What are the key properties of propan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate?
propan-2-yl 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, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 118118796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).