ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate

C11H8ClFN2O4 — CID 141488624

IUPACethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)c(F)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C11H8ClFN2O4/c1-2-19-11(16)7-3-5-9(12)6(13)4-8(15(17)18)10(5)14-7/h3-4,14H,2H2,1H3
InChIKeyRTSAQYSUOVLCKZ-UHFFFAOYSA-N
MW286.65 g/mol
LogP3.05
Rot. Bonds3

About ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate

ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate (PubChem CID 141488624) has the molecular formula C11H8ClFN2O4 and a molecular weight of 286.65 g/mol. Its IUPAC name is ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
PubChem CID141488624
Molecular FormulaC11H8ClFN2O4
Molecular Weight286.65 g/mol
Exact Mass286.02
IUPAC Nameethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)c(F)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C11H8ClFN2O4/c1-2-19-11(16)7-3-5-9(12)6(13)4-8(15(17)18)10(5)14-7/h3-4,14H,2H2,1H3
InChIKeyRTSAQYSUOVLCKZ-UHFFFAOYSA-N
XLogP3.05
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.65
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488806
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484
ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
CID 57476196
ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 141488772
ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488873
ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate
CID 141488536
ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate
CID 57476190
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate
CID 165179878
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 6-chloro-7-fluoro-5-methoxy-1H-indole-2-carboxylate
CID 164549234
ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate
CID 906182

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate (CID 141488624) is ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(Cl)c(F)cc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate?
The InChIKey is RTSAQYSUOVLCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O4/c1-2-19-11(16)7-3-5-9(12)6(13)4-8(15(17)18)10(5)14-7/h3-4,14H,2H2,1H3.
What are the key properties of ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate?
ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate has a molecular weight of 286.65 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 141488624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).