ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate

C24H20FN3O3 — CID 166176801

IUPACethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C24H20FN3O3/c1-2-31-24(30)18-7-3-5-9-20(18)26-23(29)22-19-8-4-6-10-21(19)28(27-22)15-16-11-13-17(25)14-12-16/h3-14H,2,15H2,1H3,(H,26,29)
InChIKeyJLLDWRMKRXJEIY-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.65
Rot. Bonds6

About ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate

ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate (PubChem CID 166176801) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate
PubChem CID166176801
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Nameethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C24H20FN3O3/c1-2-31-24(30)18-7-3-5-9-20(18)26-23(29)22-19-8-4-6-10-21(19)28(27-22)15-16-11-13-17(25)14-12-16/h3-14H,2,15H2,1H3,(H,26,29)
InChIKeyJLLDWRMKRXJEIY-UHFFFAOYSA-N
XLogP4.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate (CID 166176801) is ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate?
The InChIKey is JLLDWRMKRXJEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-2-31-24(30)18-7-3-5-9-20(18)26-23(29)22-19-8-4-6-10-21(19)28(27-22)15-16-11-13-17(25)14-12-16/h3-14H,2,15H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate?
ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate has a molecular weight of 417.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 166176801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).