ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate

C26H19N3O4 — CID 135449526

IUPACethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(/C=C3/C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H19N3O4/c1-2-33-26(32)16-11-13-17(14-12-16)29-23(27-22-10-6-4-8-19(22)25(29)31)15-20-18-7-3-5-9-21(18)28-24(20)30/h3-15H,2H2,1H3,(H,28,30)/b20-15+
InChIKeyJVXCKJLNCAQSNA-HMMYKYKNSA-N
MW437.46 g/mol
LogP4.06
Rot. Bonds4

About ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate

ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate (PubChem CID 135449526) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate
PubChem CID135449526
Molecular FormulaC26H19N3O4
Molecular Weight437.46 g/mol
Exact Mass437.14
IUPAC Nameethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(/C=C3/C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H19N3O4/c1-2-33-26(32)16-11-13-17(14-12-16)29-23(27-22-10-6-4-8-19(22)25(29)31)15-20-18-7-3-5-9-21(18)28-24(20)30/h3-15H,2H2,1H3,(H,28,30)/b20-15+
InChIKeyJVXCKJLNCAQSNA-HMMYKYKNSA-N
XLogP4.06
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate?
The IUPAC name of ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate (CID 135449526) is ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate is CCOC(=O)c1ccc(-n2c(/C=C3/C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate?
The InChIKey is JVXCKJLNCAQSNA-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H19N3O4/c1-2-33-26(32)16-11-13-17(14-12-16)29-23(27-22-10-6-4-8-19(22)25(29)31)15-20-18-7-3-5-9-21(18)28-24(20)30/h3-15H,2H2,1H3,(H,28,30)/b20-15+.
What are the key properties of ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate?
ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate has a molecular weight of 437.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate is sourced from PubChem (CID 135449526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).