1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one

C25H28FN3O2 — CID 155383930

IUPAC1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCOCC(C)(C)c1cc2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H28FN3O2/c1-24(2,3)23(30)29-21-11-16-13-22(25(4,5)15-31-6)28(19-9-7-18(26)8-10-19)20(16)12-17(21)14-27-29/h7-14H,15H2,1-6H3
InChIKeyKTTOULSRQIIFCM-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.73
Rot. Bonds4

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

1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 155383930) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID155383930
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCOCC(C)(C)c1cc2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H28FN3O2/c1-24(2,3)23(30)29-21-11-16-13-22(25(4,5)15-31-6)28(19-9-7-18(26)8-10-19)20(16)12-17(21)14-27-29/h7-14H,15H2,1-6H3
InChIKeyKTTOULSRQIIFCM-UHFFFAOYSA-N
XLogP5.73
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (CID 155383930) is 1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is COCC(C)(C)c1cc2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is KTTOULSRQIIFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-24(2,3)23(30)29-21-11-16-13-22(25(4,5)15-31-6)28(19-9-7-18(26)8-10-19)20(16)12-17(21)14-27-29/h7-14H,15H2,1-6H3.
What are the key properties of 1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 421.52 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 155383930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).