tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate

C14H16FNO3 — CID 82624854

IUPACtert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C=O)c(F)cc21
InChIInChI=1S/C14H16FNO3/c1-14(2,3)19-13(18)16-5-4-9-6-10(8-17)11(15)7-12(9)16/h6-8H,4-5H2,1-3H3
InChIKeyOWQAOQQSEZKYNL-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate

tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate (PubChem CID 82624854) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate
PubChem CID82624854
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Nametert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C=O)c(F)cc21
InChIInChI=1S/C14H16FNO3/c1-14(2,3)19-13(18)16-5-4-9-6-10(8-17)11(15)7-12(9)16/h6-8H,4-5H2,1-3H3
InChIKeyOWQAOQQSEZKYNL-UHFFFAOYSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate (CID 82624854) is tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(C=O)c(F)cc21.
What is the InChIKey of tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is OWQAOQQSEZKYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-14(2,3)19-13(18)16-5-4-9-6-10(8-17)11(15)7-12(9)16/h6-8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate?
tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 265.28 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 82624854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).