tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate

C15H17BrFNO2 — CID 67150953

IUPACtert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate
SMILESCc1c(Br)c2cc(F)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C15H17BrFNO2/c1-9-14(16)11-7-10(17)5-6-12(11)18(9)8-13(19)20-15(2,3)4/h5-7H,8H2,1-4H3
InChIKeyOTBBCCFZRJOQMO-UHFFFAOYSA-N
MW342.21 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate

tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate (PubChem CID 67150953) has the molecular formula C15H17BrFNO2 and a molecular weight of 342.21 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate
PubChem CID67150953
Molecular FormulaC15H17BrFNO2
Molecular Weight342.21 g/mol
Exact Mass341.04
IUPAC Nametert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate
SMILESCc1c(Br)c2cc(F)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C15H17BrFNO2/c1-9-14(16)11-7-10(17)5-6-12(11)18(9)8-13(19)20-15(2,3)4/h5-7H,8H2,1-4H3
InChIKeyOTBBCCFZRJOQMO-UHFFFAOYSA-N
XLogP4.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate (CID 67150953) is tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate is Cc1c(Br)c2cc(F)ccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate?
The InChIKey is OTBBCCFZRJOQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO2/c1-9-14(16)11-7-10(17)5-6-12(11)18(9)8-13(19)20-15(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate?
tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate has a molecular weight of 342.21 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate is sourced from PubChem (CID 67150953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).