tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

C26H28FN3O2 — CID 146521979

IUPACtert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESC=Cc1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cnn(C(=O)OC(C)(C)C)c3cc12
InChIInChI=1S/C26H28FN3O2/c1-8-19-20-13-22-17(14-28-30(22)25(31)32-26(5,6)7)12-23(20)29(24(19)15(2)3)18-9-10-21(27)16(4)11-18/h8-15H,1H2,2-7H3
InChIKeyGLCRXBKTQOQCSK-UHFFFAOYSA-N
MW433.53 g/mol
LogP6.98
Rot. Bonds3

About tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146521979) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146521979
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Nametert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESC=Cc1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cnn(C(=O)OC(C)(C)C)c3cc12
InChIInChI=1S/C26H28FN3O2/c1-8-19-20-13-22-17(14-28-30(22)25(31)32-26(5,6)7)12-23(20)29(24(19)15(2)3)18-9-10-21(27)16(4)11-18/h8-15H,1H2,2-7H3
InChIKeyGLCRXBKTQOQCSK-UHFFFAOYSA-N
XLogP6.98
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (CID 146521979) is tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is C=Cc1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cnn(C(=O)OC(C)(C)C)c3cc12.
What is the InChIKey of tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is GLCRXBKTQOQCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-8-19-20-13-22-17(14-28-30(22)25(31)32-26(5,6)7)12-23(20)29(24(19)15(2)3)18-9-10-21(27)16(4)11-18/h8-15H,1H2,2-7H3.
What are the key properties of tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146521979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).