ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate

C25H19N3O8 — CID 5085968

IUPACethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc12
InChIInChI=1S/C25H19N3O8/c1-3-35-25(30)23-15(2)26(16-7-5-4-6-8-16)21-12-10-18(14-20(21)23)36-24(29)19-11-9-17(27(31)32)13-22(19)28(33)34/h4-14H,3H2,1-2H3
InChIKeyJVKKJEROJZKEGQ-UHFFFAOYSA-N
MW489.44 g/mol
LogP5.15
Rot. Bonds7

About ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate

ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate (PubChem CID 5085968) has the molecular formula C25H19N3O8 and a molecular weight of 489.44 g/mol. Its IUPAC name is ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate
PubChem CID5085968
Molecular FormulaC25H19N3O8
Molecular Weight489.44 g/mol
Exact Mass489.12
IUPAC Nameethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc12
InChIInChI=1S/C25H19N3O8/c1-3-35-25(30)23-15(2)26(16-7-5-4-6-8-16)21-12-10-18(14-20(21)23)36-24(29)19-11-9-17(27(31)32)13-22(19)28(33)34/h4-14H,3H2,1-2H3
InChIKeyJVKKJEROJZKEGQ-UHFFFAOYSA-N
XLogP5.15
TPSA143.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.15
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-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
CID 3931042
ethyl 2-methyl-1-phenyl-5-[2-(trifluoromethyl)benzoyl]oxyindole-3-carboxylate
CID 5160581
ethyl 5-[2-[(2-chloro-6-fluorobenzoyl)amino]benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate
CID 23995006
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate
CID 2180555
2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 4143217
ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4177682
ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate
CID 23992877
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
ethyl 5-(2-ethoxy-2-oxoethoxy)-1-(4-ethoxyphenyl)-2-methylindole-3-carboxylate
CID 1038232
ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate
CID 1224160
ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate (CID 5085968) is ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc12.
What is the InChIKey of ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate?
The InChIKey is JVKKJEROJZKEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O8/c1-3-35-25(30)23-15(2)26(16-7-5-4-6-8-16)21-12-10-18(14-20(21)23)36-24(29)19-11-9-17(27(31)32)13-22(19)28(33)34/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate?
ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate has a molecular weight of 489.44 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate is sourced from PubChem (CID 5085968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).