tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate

C17H17ClFNO3 — CID 67377902

IUPACtert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3c(Cl)c(F)ccc31)CCCC2=O
InChIInChI=1S/C17H17ClFNO3/c1-17(2,3)23-16(22)20-11-8-7-10(19)14(18)13(11)9-5-4-6-12(21)15(9)20/h7-8H,4-6H2,1-3H3
InChIKeySTMWDJGKYCLLPJ-UHFFFAOYSA-N
MW337.78 g/mol
LogP4.74
Rot. Bonds

About tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate

tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate (PubChem CID 67377902) has the molecular formula C17H17ClFNO3 and a molecular weight of 337.78 g/mol. Its IUPAC name is tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate
PubChem CID67377902
Molecular FormulaC17H17ClFNO3
Molecular Weight337.78 g/mol
Exact Mass337.09
IUPAC Nametert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3c(Cl)c(F)ccc31)CCCC2=O
InChIInChI=1S/C17H17ClFNO3/c1-17(2,3)23-16(22)20-11-8-7-10(19)14(18)13(11)9-5-4-6-12(21)15(9)20/h7-8H,4-6H2,1-3H3
InChIKeySTMWDJGKYCLLPJ-UHFFFAOYSA-N
XLogP4.74
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate?
The IUPAC name of tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate (CID 67377902) is tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate is CC(C)(C)OC(=O)n1c2c(c3c(Cl)c(F)ccc31)CCCC2=O.
What is the InChIKey of tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate?
The InChIKey is STMWDJGKYCLLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO3/c1-17(2,3)23-16(22)20-11-8-7-10(19)14(18)13(11)9-5-4-6-12(21)15(9)20/h7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate?
tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate has a molecular weight of 337.78 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-2H-carbazole-9-carboxylate is sourced from PubChem (CID 67377902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).