3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

C22H22FN3O2 — CID 146486289

IUPAC3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C22H22FN3O2/c1-12(2)22-16(5-7-21(27)28)17-10-19-14(11-24-25-19)9-20(17)26(22)15-4-6-18(23)13(3)8-15/h4,6,8-12H,5,7H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyWKJAQNQVOIBDDN-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.09
Rot. Bonds5

About 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 146486289) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID146486289
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C22H22FN3O2/c1-12(2)22-16(5-7-21(27)28)17-10-19-14(11-24-25-19)9-20(17)26(22)15-4-6-18(23)13(3)8-15/h4,6,8-12H,5,7H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyWKJAQNQVOIBDDN-UHFFFAOYSA-N
XLogP5.09
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 146486289) is 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is Cc1cc(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is WKJAQNQVOIBDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-12(2)22-16(5-7-21(27)28)17-10-19-14(11-24-25-19)9-20(17)26(22)15-4-6-18(23)13(3)8-15/h4,6,8-12H,5,7H2,1-3H3,(H,24,25)(H,27,28).
What are the key properties of 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 379.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 146486289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).