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

C22H22FN3O2 — CID 146486274

IUPACmethyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate
SMILESCOC(=O)CCc1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C22H22FN3O2/c1-13(2)22-17(8-9-21(27)28-3)18-11-19-14(12-24-25-19)10-20(18)26(22)16-6-4-15(23)5-7-16/h4-7,10-13H,8-9H2,1-3H3,(H,24,25)
InChIKeyPIIZZXYYDDLFGE-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.87
Rot. Bonds5

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

methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate (PubChem CID 146486274) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate
PubChem CID146486274
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Namemethyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate
SMILESCOC(=O)CCc1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C22H22FN3O2/c1-13(2)22-17(8-9-21(27)28-3)18-11-19-14(12-24-25-19)10-20(18)26(22)16-6-4-15(23)5-7-16/h4-7,10-13H,8-9H2,1-3H3,(H,24,25)
InChIKeyPIIZZXYYDDLFGE-UHFFFAOYSA-N
XLogP4.87
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate?
The IUPAC name of methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate (CID 146486274) is methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate?
The canonical SMILES for methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate is COC(=O)CCc1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate?
The InChIKey is PIIZZXYYDDLFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-13(2)22-17(8-9-21(27)28-3)18-11-19-14(12-24-25-19)10-20(18)26(22)16-6-4-15(23)5-7-16/h4-7,10-13H,8-9H2,1-3H3,(H,24,25).
What are the key properties of methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate?
methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate has a molecular weight of 379.44 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate is sourced from PubChem (CID 146486274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).