tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate

C24H24ClFN4O4 — CID 58478782

IUPACtert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc3c(c2Cl)CO/C3=C2/C(=O)Nc3ccc(F)cc32)CC1
InChIInChI=1S/C24H24ClFN4O4/c1-24(2,3)34-23(32)30-8-6-29(7-9-30)21-19(25)16-12-33-20(15(16)11-27-21)18-14-10-13(26)4-5-17(14)28-22(18)31/h4-5,10-11H,6-9,12H2,1-3H3,(H,28,31)/b20-18+
InChIKeyMZRSYGDPHXQKAS-CZIZESTLSA-N
MW486.93 g/mol
LogP4.28
Rot. Bonds1

About tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate (PubChem CID 58478782) has the molecular formula C24H24ClFN4O4 and a molecular weight of 486.93 g/mol. Its IUPAC name is tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate
PubChem CID58478782
Molecular FormulaC24H24ClFN4O4
Molecular Weight486.93 g/mol
Exact Mass486.15
IUPAC Nametert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc3c(c2Cl)CO/C3=C2/C(=O)Nc3ccc(F)cc32)CC1
InChIInChI=1S/C24H24ClFN4O4/c1-24(2,3)34-23(32)30-8-6-29(7-9-30)21-19(25)16-12-33-20(15(16)11-27-21)18-14-10-13(26)4-5-17(14)28-22(18)31/h4-5,10-11H,6-9,12H2,1-3H3,(H,28,31)/b20-18+
InChIKeyMZRSYGDPHXQKAS-CZIZESTLSA-N
XLogP4.28
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate (CID 58478782) is tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc3c(c2Cl)CO/C3=C2/C(=O)Nc3ccc(F)cc32)CC1.
What is the InChIKey of tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate?
The InChIKey is MZRSYGDPHXQKAS-CZIZESTLSA-N. The full InChI is InChI=1S/C24H24ClFN4O4/c1-24(2,3)34-23(32)30-8-6-29(7-9-30)21-19(25)16-12-33-20(15(16)11-27-21)18-14-10-13(26)4-5-17(14)28-22(18)31/h4-5,10-11H,6-9,12H2,1-3H3,(H,28,31)/b20-18+.
What are the key properties of tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate has a molecular weight of 486.93 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3E)-7-chloro-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-1H-furo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58478782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).