1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one

C26H27FIN3O2 — CID 155318083

IUPAC1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1(C)CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C26H27FIN3O2/c1-25(2,3)24(32)31-20-14-19-21(13-16(20)15-29-31)30(18-7-5-17(27)6-8-18)23(22(19)28)26(4)9-11-33-12-10-26/h5-8,13-15H,9-12H2,1-4H3
InChIKeyULJZFLBQZCGCHP-UHFFFAOYSA-N
MW559.42 g/mol
LogP6.48
Rot. Bonds2

About 1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 155318083) has the molecular formula C26H27FIN3O2 and a molecular weight of 559.42 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID155318083
Molecular FormulaC26H27FIN3O2
Molecular Weight559.42 g/mol
Exact Mass559.11
IUPAC Name1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1(C)CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C26H27FIN3O2/c1-25(2,3)24(32)31-20-14-19-21(13-16(20)15-29-31)30(18-7-5-17(27)6-8-18)23(22(19)28)26(4)9-11-33-12-10-26/h5-8,13-15H,9-12H2,1-4H3
InChIKeyULJZFLBQZCGCHP-UHFFFAOYSA-N
XLogP6.48
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.42
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (CID 155318083) is 1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1(C)CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ULJZFLBQZCGCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FIN3O2/c1-25(2,3)24(32)31-20-14-19-21(13-16(20)15-29-31)30(18-7-5-17(27)6-8-18)23(22(19)28)26(4)9-11-33-12-10-26/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 559.42 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 155318083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).