tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate

C13H15FN2O2 — CID 58788422

IUPACtert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1[nH]c2cccc(F)c2c1N
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)11-10(15)9-7(14)5-4-6-8(9)16-11/h4-6,16H,15H2,1-3H3
InChIKeyPGFYAGALOFIAMZ-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.84
Rot. Bonds1

About tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate

tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate (PubChem CID 58788422) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate
PubChem CID58788422
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Nametert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1[nH]c2cccc(F)c2c1N
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)11-10(15)9-7(14)5-4-6-8(9)16-11/h4-6,16H,15H2,1-3H3
InChIKeyPGFYAGALOFIAMZ-UHFFFAOYSA-N
XLogP2.84
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate (CID 58788422) is tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate is CC(C)(C)OC(=O)c1[nH]c2cccc(F)c2c1N.
What is the InChIKey of tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate?
The InChIKey is PGFYAGALOFIAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)11-10(15)9-7(14)5-4-6-8(9)16-11/h4-6,16H,15H2,1-3H3.
What are the key properties of tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate?
tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 58788422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).