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

C21H14ClFN4O4 — CID 2956082

IUPAC6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C21H14ClFN4O4/c22-15-5-3-6-16(23)14(15)11-26-10-12(13-4-1-2-7-18(13)26)8-9-17-19(27(30)31)20(28)25-21(29)24-17/h1-10H,11H2,(H2,24,25,28,29)
InChIKeyKBIXDCSGKIOZKA-UHFFFAOYSA-N
MW440.82 g/mol
LogP3.94
Rot. Bonds5

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

6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 2956082) has the molecular formula C21H14ClFN4O4 and a molecular weight of 440.82 g/mol. Its IUPAC name is 6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID2956082
Molecular FormulaC21H14ClFN4O4
Molecular Weight440.82 g/mol
Exact Mass440.07
IUPAC Name6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C21H14ClFN4O4/c22-15-5-3-6-16(23)14(15)11-26-10-12(13-4-1-2-7-18(13)26)8-9-17-19(27(30)31)20(28)25-21(29)24-17/h1-10H,11H2,(H2,24,25,28,29)
InChIKeyKBIXDCSGKIOZKA-UHFFFAOYSA-N
XLogP3.94
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.82
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione
CID 126331362
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-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355682
1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771888
(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126146350
3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5079261
5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione
CID 6058163
methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641588
5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 3944659
(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643345
1-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylideneamino]methanimine
CID 3938272
6-[(E)-2-[2-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319306

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 2956082) is 6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is O=c1[nH]c(C=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is KBIXDCSGKIOZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O4/c22-15-5-3-6-16(23)14(15)11-26-10-12(13-4-1-2-7-18(13)26)8-9-17-19(27(30)31)20(28)25-21(29)24-17/h1-10H,11H2,(H2,24,25,28,29).
What are the key properties of 6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 440.82 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2956082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).