ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate

C18H14F3N3O5 — CID 141488772

IUPACethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3cccc(OC(F)(F)F)c3)ccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C18H14F3N3O5/c1-2-28-17(25)14-9-12-13(6-7-15(24(26)27)16(12)23-14)22-10-4-3-5-11(8-10)29-18(19,20)21/h3-9,22-23H,2H2,1H3
InChIKeyJOWIGHYDYIQFMA-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.89
Rot. Bonds6

About ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate

ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate (PubChem CID 141488772) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
PubChem CID141488772
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Nameethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3cccc(OC(F)(F)F)c3)ccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C18H14F3N3O5/c1-2-28-17(25)14-9-12-13(6-7-15(24(26)27)16(12)23-14)22-10-4-3-5-11(8-10)29-18(19,20)21/h3-9,22-23H,2H2,1H3
InChIKeyJOWIGHYDYIQFMA-UHFFFAOYSA-N
XLogP4.89
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid
CID 141488777
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484
ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488873
ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488806
ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate
CID 141488536
4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide
CID 141488696
ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
CID 141488624
ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate
CID 165179878
ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate
CID 165179889
ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633751
4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488774
ethyl 3-nitro-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633750

Frequently Asked Questions

What is the IUPAC name of ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate (CID 141488772) is ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(Nc3cccc(OC(F)(F)F)c3)ccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate?
The InChIKey is JOWIGHYDYIQFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c1-2-28-17(25)14-9-12-13(6-7-15(24(26)27)16(12)23-14)22-10-4-3-5-11(8-10)29-18(19,20)21/h3-9,22-23H,2H2,1H3.
What are the key properties of ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate?
ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate has a molecular weight of 409.32 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate is sourced from PubChem (CID 141488772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).