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

C23H24FN3O2 — CID 146521854

IUPAC3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]butanoic acid
SMILESCc1cc(-n2c(C(C)C)c(C(C)CC(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C23H24FN3O2/c1-12(2)23-22(14(4)8-21(28)29)17-10-19-15(11-25-26-19)9-20(17)27(23)16-5-6-18(24)13(3)7-16/h5-7,9-12,14H,8H2,1-4H3,(H,25,26)(H,28,29)
InChIKeyRBZVFBKMOSJBOB-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.66
Rot. Bonds5

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

3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]butanoic acid (PubChem CID 146521854) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]butanoic acid
PubChem CID146521854
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]butanoic acid
SMILESCc1cc(-n2c(C(C)C)c(C(C)CC(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C23H24FN3O2/c1-12(2)23-22(14(4)8-21(28)29)17-10-19-15(11-25-26-19)9-20(17)27(23)16-5-6-18(24)13(3)7-16/h5-7,9-12,14H,8H2,1-4H3,(H,25,26)(H,28,29)
InChIKeyRBZVFBKMOSJBOB-UHFFFAOYSA-N
XLogP5.66
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.66
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]butanoic acid?
The IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]butanoic acid (CID 146521854) is 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]butanoic 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]butanoic acid?
The canonical SMILES for 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]butanoic acid is Cc1cc(-n2c(C(C)C)c(C(C)CC(=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]butanoic acid?
The InChIKey is RBZVFBKMOSJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-12(2)23-22(14(4)8-21(28)29)17-10-19-15(11-25-26-19)9-20(17)27(23)16-5-6-18(24)13(3)7-16/h5-7,9-12,14H,8H2,1-4H3,(H,25,26)(H,28,29).
What are the key properties of 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]butanoic acid?
3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]butanoic acid has a molecular weight of 393.46 g/mol, XLogP of 5.66, 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]butanoic acid is sourced from PubChem (CID 146521854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).