ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate

C28H23F2N3O2 — CID 141254373

IUPACethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C28H23F2N3O2/c1-2-35-28(34)25-15-27(33(31-25)17-20-9-13-22(30)14-10-20)24-18-32(26-6-4-3-5-23(24)26)16-19-7-11-21(29)12-8-19/h3-15,18H,2,16-17H2,1H3
InChIKeyRRXPWDBSEXCEBY-UHFFFAOYSA-N
MW471.51 g/mol
LogP6.06
Rot. Bonds7

About ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate (PubChem CID 141254373) has the molecular formula C28H23F2N3O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
PubChem CID141254373
Molecular FormulaC28H23F2N3O2
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C28H23F2N3O2/c1-2-35-28(34)25-15-27(33(31-25)17-20-9-13-22(30)14-10-20)24-18-32(26-6-4-3-5-23(24)26)16-19-7-11-21(29)12-8-19/h3-15,18H,2,16-17H2,1H3
InChIKeyRRXPWDBSEXCEBY-UHFFFAOYSA-N
XLogP6.06
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-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 ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate (CID 141254373) is ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate?
The InChIKey is RRXPWDBSEXCEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O2/c1-2-35-28(34)25-15-27(33(31-25)17-20-9-13-22(30)14-10-20)24-18-32(26-6-4-3-5-23(24)26)16-19-7-11-21(29)12-8-19/h3-15,18H,2,16-17H2,1H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 141254373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).