tert-butyl formate;6-fluoro-5-methyl-1H-indole

C14H18FNO2 — CID 174455611

IUPACtert-butyl formate;6-fluoro-5-methyl-1H-indole
SMILESCC(C)(C)OC=O.Cc1cc2cc[nH]c2cc1F
InChIInChI=1S/C9H8FN.C5H10O2/c1-6-4-7-2-3-11-9(7)5-8(6)10;1-5(2,3)7-4-6/h2-5,11H,1H3;4H,1-3H3
InChIKeyVTQLDLCFMSFCCE-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.57
Rot. Bonds1

About tert-butyl formate;6-fluoro-5-methyl-1H-indole

tert-butyl formate;6-fluoro-5-methyl-1H-indole (PubChem CID 174455611) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is tert-butyl formate;6-fluoro-5-methyl-1H-indole.

Molecular Properties

Compound Nametert-butyl formate;6-fluoro-5-methyl-1H-indole
PubChem CID174455611
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Nametert-butyl formate;6-fluoro-5-methyl-1H-indole
SMILESCC(C)(C)OC=O.Cc1cc2cc[nH]c2cc1F
InChIInChI=1S/C9H8FN.C5H10O2/c1-6-4-7-2-3-11-9(7)5-8(6)10;1-5(2,3)7-4-6/h2-5,11H,1H3;4H,1-3H3
InChIKeyVTQLDLCFMSFCCE-UHFFFAOYSA-N
XLogP3.57
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 formate;6-fluoro-5-methyl-1H-indole?
The IUPAC name of tert-butyl formate;6-fluoro-5-methyl-1H-indole (CID 174455611) is tert-butyl formate;6-fluoro-5-methyl-1H-indole.
What is the SMILES notation for tert-butyl formate;6-fluoro-5-methyl-1H-indole?
The canonical SMILES for tert-butyl formate;6-fluoro-5-methyl-1H-indole is CC(C)(C)OC=O.Cc1cc2cc[nH]c2cc1F.
What is the InChIKey of tert-butyl formate;6-fluoro-5-methyl-1H-indole?
The InChIKey is VTQLDLCFMSFCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN.C5H10O2/c1-6-4-7-2-3-11-9(7)5-8(6)10;1-5(2,3)7-4-6/h2-5,11H,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;6-fluoro-5-methyl-1H-indole?
tert-butyl formate;6-fluoro-5-methyl-1H-indole has a molecular weight of 251.30 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;6-fluoro-5-methyl-1H-indole is sourced from PubChem (CID 174455611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).