tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate

C15H16FNO3 — CID 133054826

IUPACtert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
SMILESCC(=O)c1c(F)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H16FNO3/c1-9(18)13-12(16)10-7-5-6-8-11(10)17(13)14(19)20-15(2,3)4/h5-8H,1-4H3
InChIKeyUVQDCJRBRPWXFT-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.77
Rot. Bonds1

About tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate

tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate (PubChem CID 133054826) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
PubChem CID133054826
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Nametert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
SMILESCC(=O)c1c(F)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H16FNO3/c1-9(18)13-12(16)10-7-5-6-8-11(10)17(13)14(19)20-15(2,3)4/h5-8H,1-4H3
InChIKeyUVQDCJRBRPWXFT-UHFFFAOYSA-N
XLogP3.77
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-acetyl-3-fluoroindole-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 2-acetyl-3-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate (CID 133054826) is tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate is CC(=O)c1c(F)c2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate?
The InChIKey is UVQDCJRBRPWXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-9(18)13-12(16)10-7-5-6-8-11(10)17(13)14(19)20-15(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate?
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate is sourced from PubChem (CID 133054826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).