dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate

C28H22FN3O4 — CID 169389116

IUPACdimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc3ccn(Cc4ccc(F)cc4)c3c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C28H22FN3O4/c1-35-27(33)24-25(30-32(26(24)28(34)36-2)22-6-4-3-5-7-22)20-11-10-19-14-15-31(23(19)16-20)17-18-8-12-21(29)13-9-18/h3-16H,17H2,1-2H3
InChIKeyXFGUAIXTVVMHGY-UHFFFAOYSA-N
MW483.50 g/mol
LogP5.25
Rot. Bonds6

About dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389116) has the molecular formula C28H22FN3O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389116
Molecular FormulaC28H22FN3O4
Molecular Weight483.50 g/mol
Exact Mass483.16
IUPAC Namedimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc3ccn(Cc4ccc(F)cc4)c3c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C28H22FN3O4/c1-35-27(33)24-25(30-32(26(24)28(34)36-2)22-6-4-3-5-7-22)20-11-10-19-14-15-31(23(19)16-20)17-18-8-12-21(29)13-9-18/h3-16H,17H2,1-2H3
InChIKeyXFGUAIXTVVMHGY-UHFFFAOYSA-N
XLogP5.25
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389116) is dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc3ccn(Cc4ccc(F)cc4)c3c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is XFGUAIXTVVMHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4/c1-35-27(33)24-25(30-32(26(24)28(34)36-2)22-6-4-3-5-7-22)20-11-10-19-14-15-31(23(19)16-20)17-18-8-12-21(29)13-9-18/h3-16H,17H2,1-2H3.
What are the key properties of dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 483.50 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).