ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate

C21H18ClN3O8 — CID 87615672

IUPACethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(-c2ccc(Cl)cc2)c2c([N+](=O)[O-])c(OC(C)=O)c([N+](=O)[O-])cc12
InChIInChI=1S/C21H18ClN3O8/c1-4-32-18(27)10-15-11(2)23(14-7-5-13(22)6-8-14)19-16(15)9-17(24(28)29)21(33-12(3)26)20(19)25(30)31/h5-9H,4,10H2,1-3H3
InChIKeyJHPUFHZPVDMMAN-UHFFFAOYSA-N
MW475.84 g/mol
LogP4.44
Rot. Bonds7

About ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate

ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate (PubChem CID 87615672) has the molecular formula C21H18ClN3O8 and a molecular weight of 475.84 g/mol. Its IUPAC name is ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate
PubChem CID87615672
Molecular FormulaC21H18ClN3O8
Molecular Weight475.84 g/mol
Exact Mass475.08
IUPAC Nameethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(-c2ccc(Cl)cc2)c2c([N+](=O)[O-])c(OC(C)=O)c([N+](=O)[O-])cc12
InChIInChI=1S/C21H18ClN3O8/c1-4-32-18(27)10-15-11(2)23(14-7-5-13(22)6-8-14)19-16(15)9-17(24(28)29)21(33-12(3)26)20(19)25(30)31/h5-9H,4,10H2,1-3H3
InChIKeyJHPUFHZPVDMMAN-UHFFFAOYSA-N
XLogP4.44
TPSA143.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.84
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
ethyl 2-(2-methyl-1-phenylindol-3-yl)acetate
CID 10541758
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
CID 70984214
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
ethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)acetate
CID 134633256
ethyl 2-(2-cyano-6-fluoro-3-nitrophenyl)acetate
CID 134654345
[2-(4-chlorophenyl)-5-methylpyrazol-3-yl] acetate
CID 121015739
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate (CID 87615672) is ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate is CCOC(=O)Cc1c(C)n(-c2ccc(Cl)cc2)c2c([N+](=O)[O-])c(OC(C)=O)c([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate?
The InChIKey is JHPUFHZPVDMMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O8/c1-4-32-18(27)10-15-11(2)23(14-7-5-13(22)6-8-14)19-16(15)9-17(24(28)29)21(33-12(3)26)20(19)25(30)31/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate?
ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate has a molecular weight of 475.84 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-acetyloxy-1-(4-chlorophenyl)-2-methyl-5,7-dinitroindol-3-yl]acetate is sourced from PubChem (CID 87615672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).