5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole

C24H25FIN3O — CID 146486206

IUPAC5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole
SMILESCc1cc(-n2c(C(C)C)cc3c(I)c4nn(C5CCCCO5)cc4cc32)ccc1F
InChIInChI=1S/C24H25FIN3O/c1-14(2)20-12-18-21(29(20)17-7-8-19(25)15(3)10-17)11-16-13-28(27-24(16)23(18)26)22-6-4-5-9-30-22/h7-8,10-14,22H,4-6,9H2,1-3H3
InChIKeyMMUQZFWVMAOOFO-UHFFFAOYSA-N
MW517.39 g/mol
LogP6.85
Rot. Bonds3

About 5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole

5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole (PubChem CID 146486206) has the molecular formula C24H25FIN3O and a molecular weight of 517.39 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole
PubChem CID146486206
Molecular FormulaC24H25FIN3O
Molecular Weight517.39 g/mol
Exact Mass517.10
IUPAC Name5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole
SMILESCc1cc(-n2c(C(C)C)cc3c(I)c4nn(C5CCCCO5)cc4cc32)ccc1F
InChIInChI=1S/C24H25FIN3O/c1-14(2)20-12-18-21(29(20)17-7-8-19(25)15(3)10-17)11-16-13-28(27-24(16)23(18)26)22-6-4-5-9-30-22/h7-8,10-14,22H,4-6,9H2,1-3H3
InChIKeyMMUQZFWVMAOOFO-UHFFFAOYSA-N
XLogP6.85
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.39
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole?
The IUPAC name of 5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole (CID 146486206) is 5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole.
What is the SMILES notation for 5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole?
The canonical SMILES for 5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole is Cc1cc(-n2c(C(C)C)cc3c(I)c4nn(C5CCCCO5)cc4cc32)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole?
The InChIKey is MMUQZFWVMAOOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FIN3O/c1-14(2)20-12-18-21(29(20)17-7-8-19(25)15(3)10-17)11-16-13-28(27-24(16)23(18)26)22-6-4-5-9-30-22/h7-8,10-14,22H,4-6,9H2,1-3H3.
What are the key properties of 5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole?
5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole has a molecular weight of 517.39 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole is sourced from PubChem (CID 146486206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).