tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate

C13H15BrFNO2 — CID 66823682

IUPACtert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c1ccc(Br)c2F
InChIInChI=1S/C13H15BrFNO2/c1-13(2,3)18-12(17)16-7-6-8-10(16)5-4-9(14)11(8)15/h4-5H,6-7H2,1-3H3
InChIKeyVRWHIDGFWSDQAY-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.89
Rot. Bonds

About tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate

tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate (PubChem CID 66823682) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate
PubChem CID66823682
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Nametert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c1ccc(Br)c2F
InChIInChI=1S/C13H15BrFNO2/c1-13(2,3)18-12(17)16-7-6-8-10(16)5-4-9(14)11(8)15/h4-5H,6-7H2,1-3H3
InChIKeyVRWHIDGFWSDQAY-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate (CID 66823682) is tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2c1ccc(Br)c2F.
What is the InChIKey of tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate?
The InChIKey is VRWHIDGFWSDQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-13(2,3)18-12(17)16-7-6-8-10(16)5-4-9(14)11(8)15/h4-5H,6-7H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate has a molecular weight of 316.17 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-4-fluoro-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 66823682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).