tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate

C17H18FNO3 — CID 121468825

IUPACtert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)CCc2cc3cc(F)ccc3n21
InChIInChI=1S/C17H18FNO3/c1-17(2,3)22-16(21)15-14(20)7-5-12-9-10-8-11(18)4-6-13(10)19(12)15/h4,6,8-9,15H,5,7H2,1-3H3
InChIKeyLEYOHFLAQLGDSS-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate

tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate (PubChem CID 121468825) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate
PubChem CID121468825
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Nametert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)CCc2cc3cc(F)ccc3n21
InChIInChI=1S/C17H18FNO3/c1-17(2,3)22-16(21)15-14(20)7-5-12-9-10-8-11(18)4-6-13(10)19(12)15/h4,6,8-9,15H,5,7H2,1-3H3
InChIKeyLEYOHFLAQLGDSS-UHFFFAOYSA-N
XLogP3.18
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate?
The IUPAC name of tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate (CID 121468825) is tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate.
What is the SMILES notation for tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate?
The canonical SMILES for tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate is CC(C)(C)OC(=O)C1C(=O)CCc2cc3cc(F)ccc3n21.
What is the InChIKey of tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate?
The InChIKey is LEYOHFLAQLGDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-17(2,3)22-16(21)15-14(20)7-5-12-9-10-8-11(18)4-6-13(10)19(12)15/h4,6,8-9,15H,5,7H2,1-3H3.
What are the key properties of tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate?
tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate has a molecular weight of 303.33 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate is sourced from PubChem (CID 121468825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).