methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate

C23H18FN3O3 — CID 22480209

IUPACmethyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C23H18FN3O3/c1-27(22(28)15-3-5-16(6-4-15)23(29)30-2)18-11-12-20-19(13-18)21(26-25-20)14-7-9-17(24)10-8-14/h3-13H,1-2H3,(H,25,26)
InChIKeyZPVFJQPGVIJNLG-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.43
Rot. Bonds4

About methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate

methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate (PubChem CID 22480209) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate
PubChem CID22480209
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Namemethyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C23H18FN3O3/c1-27(22(28)15-3-5-16(6-4-15)23(29)30-2)18-11-12-20-19(13-18)21(26-25-20)14-7-9-17(24)10-8-14/h3-13H,1-2H3,(H,25,26)
InChIKeyZPVFJQPGVIJNLG-UHFFFAOYSA-N
XLogP4.43
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate (CID 22480209) is methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(C)c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)cc1.
What is the InChIKey of methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate?
The InChIKey is ZPVFJQPGVIJNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-27(22(28)15-3-5-16(6-4-15)23(29)30-2)18-11-12-20-19(13-18)21(26-25-20)14-7-9-17(24)10-8-14/h3-13H,1-2H3,(H,25,26).
What are the key properties of methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate?
methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate has a molecular weight of 403.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoate is sourced from PubChem (CID 22480209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).