5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole

C21H16ClN3O3 — CID 3944659

IUPAC5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(C=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C21H16ClN3O3/c1-14-21(25(26)27)20(28-23-14)11-8-16-13-24(19-5-3-2-4-18(16)19)12-15-6-9-17(22)10-7-15/h2-11,13H,12H2,1H3
InChIKeyRIAKPGVXUGWUGM-UHFFFAOYSA-N
MW393.83 g/mol
LogP5.72
Rot. Bonds5

About 5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole

5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 3944659) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID3944659
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(C=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C21H16ClN3O3/c1-14-21(25(26)27)20(28-23-14)11-8-16-13-24(19-5-3-2-4-18(16)19)12-15-6-9-17(22)10-7-15/h2-11,13H,12H2,1H3
InChIKeyRIAKPGVXUGWUGM-UHFFFAOYSA-N
XLogP5.72
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 55.72
H-Bond Donors ≤ 50
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

N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide
CID 17336739
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
5-[2-(1H-indol-3-yl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 136981416
5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 2984498
5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 6179683
2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
CID 5223947
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione
CID 126331362
(5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126252642
(Z)-1-(4-chlorophenyl)-3-[2-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one
CID 97304531
6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956082
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126195543

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole (CID 3944659) is 5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc(C=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is RIAKPGVXUGWUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-14-21(25(26)27)20(28-23-14)11-8-16-13-24(19-5-3-2-4-18(16)19)12-15-6-9-17(22)10-7-15/h2-11,13H,12H2,1H3.
What are the key properties of 5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?
5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 393.83 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 3944659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).