ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate

C18H16FN3O4 — CID 165179878

IUPACethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc(F)c([N+](=O)[O-])c3)cc(C)cc2[nH]1
InChIInChI=1S/C18H16FN3O4/c1-3-26-18(23)16-9-12-14(6-10(2)7-15(12)21-16)20-11-4-5-13(19)17(8-11)22(24)25/h4-9,20-21H,3H2,1-2H3
InChIKeySAFGDZXSMOMQGB-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.44
Rot. Bonds5

About ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate

ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate (PubChem CID 165179878) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate
PubChem CID165179878
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Nameethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc(F)c([N+](=O)[O-])c3)cc(C)cc2[nH]1
InChIInChI=1S/C18H16FN3O4/c1-3-26-18(23)16-9-12-14(6-10(2)7-15(12)21-16)20-11-4-5-13(19)17(8-11)22(24)25/h4-9,20-21H,3H2,1-2H3
InChIKeySAFGDZXSMOMQGB-UHFFFAOYSA-N
XLogP4.44
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.44
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

ethyl 6-acetamido-4-(4-fluoro-3-propoxyanilino)-1H-indole-2-carboxylate
CID 165179973
ethyl 6-acetamido-4-[3-(cyclopropylmethoxy)-4-fluoroanilino]-1H-indole-2-carboxylate
CID 165179953
ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 141488772
ethyl 4-(3-chloro-4-fluoroanilino)-7-fluoro-6-methyl-1H-indole-2-carboxylate
CID 165179912
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484
ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 165179871
ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate
CID 141488536
ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
CID 141488624
(2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate
CID 46663566
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate
CID 906182
ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate
CID 165179889

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate (CID 165179878) is ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(Nc3ccc(F)c([N+](=O)[O-])c3)cc(C)cc2[nH]1.
What is the InChIKey of ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate?
The InChIKey is SAFGDZXSMOMQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-3-26-18(23)16-9-12-14(6-10(2)7-15(12)21-16)20-11-4-5-13(19)17(8-11)22(24)25/h4-9,20-21H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate?
ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate has a molecular weight of 357.34 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 165179878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).