tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate

C15H20FNO2 — CID 90124358

IUPACtert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2c(F)cccc21
InChIInChI=1S/C15H20FNO2/c1-14(2,3)19-13(18)17-9-15(4,5)12-10(16)7-6-8-11(12)17/h6-8H,9H2,1-5H3
InChIKeyGKJXPTRSAJVWBU-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.86
Rot. Bonds

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

tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 90124358) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate
PubChem CID90124358
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Nametert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2c(F)cccc21
InChIInChI=1S/C15H20FNO2/c1-14(2,3)19-13(18)17-9-15(4,5)12-10(16)7-6-8-11(12)17/h6-8H,9H2,1-5H3
InChIKeyGKJXPTRSAJVWBU-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate (CID 90124358) is tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2c(F)cccc21.
What is the InChIKey of tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate?
The InChIKey is GKJXPTRSAJVWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-14(2,3)19-13(18)17-9-15(4,5)12-10(16)7-6-8-11(12)17/h6-8H,9H2,1-5H3.
What are the key properties of tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate?
tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 90124358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).