5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid

C23H19F2N3O4 — CID 146486287

IUPAC5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid
SMILESCOC(=O)C=Cc1c(C(C)C)n(-c2ccc(F)c(F)c2)c2cc3cnn(C(=O)O)c3cc12
InChIInChI=1S/C23H19F2N3O4/c1-12(2)22-15(5-7-21(29)32-3)16-10-19-13(11-26-28(19)23(30)31)8-20(16)27(22)14-4-6-17(24)18(25)9-14/h4-12H,1-3H3,(H,30,31)
InChIKeyMIUOXJIWSUBZSD-UHFFFAOYSA-N
MW439.42 g/mol
LogP5.09
Rot. Bonds4

About 5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid

5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid (PubChem CID 146486287) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid
PubChem CID146486287
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid
SMILESCOC(=O)C=Cc1c(C(C)C)n(-c2ccc(F)c(F)c2)c2cc3cnn(C(=O)O)c3cc12
InChIInChI=1S/C23H19F2N3O4/c1-12(2)22-15(5-7-21(29)32-3)16-10-19-13(11-26-28(19)23(30)31)8-20(16)27(22)14-4-6-17(24)18(25)9-14/h4-12H,1-3H3,(H,30,31)
InChIKeyMIUOXJIWSUBZSD-UHFFFAOYSA-N
XLogP5.09
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid (CID 146486287) is 5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid is COC(=O)C=Cc1c(C(C)C)n(-c2ccc(F)c(F)c2)c2cc3cnn(C(=O)O)c3cc12.
What is the InChIKey of 5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid?
The InChIKey is MIUOXJIWSUBZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4/c1-12(2)22-15(5-7-21(29)32-3)16-10-19-13(11-26-28(19)23(30)31)8-20(16)27(22)14-4-6-17(24)18(25)9-14/h4-12H,1-3H3,(H,30,31).
What are the key properties of 5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid?
5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid has a molecular weight of 439.42 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-7-(3-methoxy-3-oxoprop-1-enyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid is sourced from PubChem (CID 146486287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).