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

C23H24FN3O2 — CID 146486351

IUPAC3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C(C)C)c(CCC(=O)O)c3cc4c(cnn4C)cc32)ccc1F
InChIInChI=1S/C23H24FN3O2/c1-13(2)23-17(6-8-22(28)29)18-11-20-15(12-25-26(20)4)10-21(18)27(23)16-5-7-19(24)14(3)9-16/h5,7,9-13H,6,8H2,1-4H3,(H,28,29)
InChIKeySEVXIULDOZFSMV-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.11
Rot. Bonds5

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

3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 146486351) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID146486351
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C(C)C)c(CCC(=O)O)c3cc4c(cnn4C)cc32)ccc1F
InChIInChI=1S/C23H24FN3O2/c1-13(2)23-17(6-8-22(28)29)18-11-20-15(12-25-26(20)4)10-21(18)27(23)16-5-7-19(24)14(3)9-16/h5,7,9-13H,6,8H2,1-4H3,(H,28,29)
InChIKeySEVXIULDOZFSMV-UHFFFAOYSA-N
XLogP5.11
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 146486351) is 3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid is Cc1cc(-n2c(C(C)C)c(CCC(=O)O)c3cc4c(cnn4C)cc32)ccc1F.
What is the InChIKey of 3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is SEVXIULDOZFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-13(2)23-17(6-8-22(28)29)18-11-20-15(12-25-26(20)4)10-21(18)27(23)16-5-7-19(24)14(3)9-16/h5,7,9-13H,6,8H2,1-4H3,(H,28,29).
What are the key properties of 3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid?
3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 393.46 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 146486351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).