methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate

C22H18FN3O4 — CID 123345440

IUPACmethyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2ccc(F)cc12
InChIInChI=1S/C22H18FN3O4/c1-25-11-10-22(29,21(25)28)9-8-14-4-3-5-16(12-14)26-18-7-6-15(23)13-17(18)19(24-26)20(27)30-2/h3-7,12-13,29H,10-11H2,1-2H3
InChIKeyRCPNDLFLIJVGRE-UHFFFAOYSA-N
MW407.40 g/mol
LogP1.90
Rot. Bonds2

About methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate

methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate (PubChem CID 123345440) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate
PubChem CID123345440
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Namemethyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2ccc(F)cc12
InChIInChI=1S/C22H18FN3O4/c1-25-11-10-22(29,21(25)28)9-8-14-4-3-5-16(12-14)26-18-7-6-15(23)13-17(18)19(24-26)20(27)30-2/h3-7,12-13,29H,10-11H2,1-2H3
InChIKeyRCPNDLFLIJVGRE-UHFFFAOYSA-N
XLogP1.90
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate?
The IUPAC name of methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate (CID 123345440) is methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate is COC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2ccc(F)cc12.
What is the InChIKey of methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate?
The InChIKey is RCPNDLFLIJVGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-25-11-10-22(29,21(25)28)9-8-14-4-3-5-16(12-14)26-18-7-6-15(23)13-17(18)19(24-26)20(27)30-2/h3-7,12-13,29H,10-11H2,1-2H3.
What are the key properties of methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate?
methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate has a molecular weight of 407.40 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxylate is sourced from PubChem (CID 123345440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).