5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione

C21H15N5O6 — CID 126331362

IUPAC5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C21H15N5O6/c27-20-19(26(31)32)17(22-21(28)23-20)10-7-14-12-24(18-4-2-1-3-16(14)18)11-13-5-8-15(9-6-13)25(29)30/h1-10,12H,11H2,(H2,22,23,27,28)/b10-7+
InChIKeyXVTOUGBXDXLNTK-JXMROGBWSA-N
MW433.38 g/mol
LogP3.05
Rot. Bonds6

About 5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione

5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione (PubChem CID 126331362) has the molecular formula C21H15N5O6 and a molecular weight of 433.38 g/mol. Its IUPAC name is 5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione
PubChem CID126331362
Molecular FormulaC21H15N5O6
Molecular Weight433.38 g/mol
Exact Mass433.10
IUPAC Name5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C21H15N5O6/c27-20-19(26(31)32)17(22-21(28)23-20)10-7-14-12-24(18-4-2-1-3-16(14)18)11-13-5-8-15(9-6-13)25(29)30/h1-10,12H,11H2,(H2,22,23,27,28)/b10-7+
InChIKeyXVTOUGBXDXLNTK-JXMROGBWSA-N
XLogP3.05
TPSA156.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
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'}

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Related Compounds

6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956082
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide
CID 2957270
(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 45138065
4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67698541
5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione
CID 5185960
(5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126252642
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2967378
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
(5E)-3-(3-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 44713962
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 3944659

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione (CID 126331362) is 5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(/C=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is XVTOUGBXDXLNTK-JXMROGBWSA-N. The full InChI is InChI=1S/C21H15N5O6/c27-20-19(26(31)32)17(22-21(28)23-20)10-7-14-12-24(18-4-2-1-3-16(14)18)11-13-5-8-15(9-6-13)25(29)30/h1-10,12H,11H2,(H2,22,23,27,28)/b10-7+.
What are the key properties of 5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione?
5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 433.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126331362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).