methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate

C30H24FN3O3 — CID 146486232

IUPACmethyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C30H24FN3O3/c1-36-30(35)21-5-2-19(3-6-21)4-11-25-26-17-27-22(18-32-33-27)16-28(26)34(24-9-7-23(31)8-10-24)29(25)20-12-14-37-15-13-20/h2-3,5-10,16-18,20H,12-15H2,1H3,(H,32,33)
InChIKeyRDKJMLHJWQSAOL-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.73
Rot. Bonds3

About methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate

methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate (PubChem CID 146486232) has the molecular formula C30H24FN3O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate
PubChem CID146486232
Molecular FormulaC30H24FN3O3
Molecular Weight493.54 g/mol
Exact Mass493.18
IUPAC Namemethyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C30H24FN3O3/c1-36-30(35)21-5-2-19(3-6-21)4-11-25-26-17-27-22(18-32-33-27)16-28(26)34(24-9-7-23(31)8-10-24)29(25)20-12-14-37-15-13-20/h2-3,5-10,16-18,20H,12-15H2,1H3,(H,32,33)
InChIKeyRDKJMLHJWQSAOL-UHFFFAOYSA-N
XLogP5.73
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate 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 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate (CID 146486232) is methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate?
The InChIKey is RDKJMLHJWQSAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O3/c1-36-30(35)21-5-2-19(3-6-21)4-11-25-26-17-27-22(18-32-33-27)16-28(26)34(24-9-7-23(31)8-10-24)29(25)20-12-14-37-15-13-20/h2-3,5-10,16-18,20H,12-15H2,1H3,(H,32,33).
What are the key properties of methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate?
methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate has a molecular weight of 493.54 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate is sourced from PubChem (CID 146486232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).