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

C23H18FN3O3 — CID 58138776

IUPACmethyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FN3O3/c1-30-23(29)16-7-5-15(6-8-16)13-25-22(28)19-3-2-4-21-20(19)14-26-27(21)18-11-9-17(24)10-12-18/h2-12,14H,13H2,1H3,(H,25,28)
InChIKeyWIHQIAKLOPTFOE-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.88
Rot. Bonds5

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

methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate (PubChem CID 58138776) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate
PubChem CID58138776
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Namemethyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FN3O3/c1-30-23(29)16-7-5-15(6-8-16)13-25-22(28)19-3-2-4-21-20(19)14-26-27(21)18-11-9-17(24)10-12-18/h2-12,14H,13H2,1H3,(H,25,28)
InChIKeyWIHQIAKLOPTFOE-UHFFFAOYSA-N
XLogP3.88
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate (CID 58138776) is methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate?
The InChIKey is WIHQIAKLOPTFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-30-23(29)16-7-5-15(6-8-16)13-25-22(28)19-3-2-4-21-20(19)14-26-27(21)18-11-9-17(24)10-12-18/h2-12,14H,13H2,1H3,(H,25,28).
What are the key properties of methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate?
methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate has a molecular weight of 403.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 58138776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).