ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate

C12H13FN2O2 — CID 83853717

IUPACethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(F)c2ccc(N)cc2n1C
InChIInChI=1S/C12H13FN2O2/c1-3-17-12(16)11-10(13)8-5-4-7(14)6-9(8)15(11)2/h4-6H,3,14H2,1-2H3
InChIKeyIVUWKSUGZGCICI-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.08
Rot. Bonds2

About ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate

ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate (PubChem CID 83853717) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate
PubChem CID83853717
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Nameethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(F)c2ccc(N)cc2n1C
InChIInChI=1S/C12H13FN2O2/c1-3-17-12(16)11-10(13)8-5-4-7(14)6-9(8)15(11)2/h4-6H,3,14H2,1-2H3
InChIKeyIVUWKSUGZGCICI-UHFFFAOYSA-N
XLogP2.08
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 4-aminobenzoate
CID 2337
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
ethyl 7-aminodibenzothiophene-3-carboxylate
CID 13065121
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate
CID 69227813
ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
CID 141118474
ethyl 4-fluoro-1-methylindole-2-carboxylate
CID 171397337
ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 178045868
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 71033064
ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate
CID 155705747

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate (CID 83853717) is ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate is CCOC(=O)c1c(F)c2ccc(N)cc2n1C.
What is the InChIKey of ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate?
The InChIKey is IVUWKSUGZGCICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-3-17-12(16)11-10(13)8-5-4-7(14)6-9(8)15(11)2/h4-6H,3,14H2,1-2H3.
What are the key properties of ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate?
ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate has a molecular weight of 236.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-3-fluoro-1-methylindole-2-carboxylate is sourced from PubChem (CID 83853717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).