ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate

C22H18N4O5 — CID 154926524

IUPACethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(=O)[nH]2)c2ccccc21
InChIInChI=1S/C22H18N4O5/c1-2-31-21(27)13-25-12-17(16-5-3-4-6-20(16)25)19-11-18(23-22(28)24-19)14-7-9-15(10-8-14)26(29)30/h3-12H,2,13H2,1H3,(H,23,24,28)
InChIKeyZBMCVCRQTDHKPZ-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.53
Rot. Bonds6

About ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate

ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate (PubChem CID 154926524) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate
PubChem CID154926524
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Nameethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(=O)[nH]2)c2ccccc21
InChIInChI=1S/C22H18N4O5/c1-2-31-21(27)13-25-12-17(16-5-3-4-6-20(16)25)19-11-18(23-22(28)24-19)14-7-9-15(10-8-14)26(29)30/h3-12H,2,13H2,1H3,(H,23,24,28)
InChIKeyZBMCVCRQTDHKPZ-UHFFFAOYSA-N
XLogP3.53
TPSA120.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
CID 630860
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate
CID 3092863
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one
CID 173277698
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
CID 43949428
ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 112699852
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
ethyl 4-(4-nitrophenyl)triazole-2-carboxylate
CID 134912389

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate (CID 154926524) is ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(=O)[nH]2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate?
The InChIKey is ZBMCVCRQTDHKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-2-31-21(27)13-25-12-17(16-5-3-4-6-20(16)25)19-11-18(23-22(28)24-19)14-7-9-15(10-8-14)26(29)30/h3-12H,2,13H2,1H3,(H,23,24,28).
What are the key properties of ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate?
ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate has a molecular weight of 418.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate is sourced from PubChem (CID 154926524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).