tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate

C17H20FN3O2 — CID 121373471

IUPACtert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate
SMILESCn1cc(-c2cc3c(cc2F)N(C(=O)OC(C)(C)C)CC3)cn1
InChIInChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)21-6-5-11-7-13(14(18)8-15(11)21)12-9-19-20(4)10-12/h7-10H,5-6H2,1-4H3
InChIKeyFFRCVENQFNXUED-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.52
Rot. Bonds1

About tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate

tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate (PubChem CID 121373471) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate
PubChem CID121373471
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Nametert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate
SMILESCn1cc(-c2cc3c(cc2F)N(C(=O)OC(C)(C)C)CC3)cn1
InChIInChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)21-6-5-11-7-13(14(18)8-15(11)21)12-9-19-20(4)10-12/h7-10H,5-6H2,1-4H3
InChIKeyFFRCVENQFNXUED-UHFFFAOYSA-N
XLogP3.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate (CID 121373471) is tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate is Cn1cc(-c2cc3c(cc2F)N(C(=O)OC(C)(C)C)CC3)cn1.
What is the InChIKey of tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is FFRCVENQFNXUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)21-6-5-11-7-13(14(18)8-15(11)21)12-9-19-20(4)10-12/h7-10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 121373471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).