[5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate

C29H24FN3O4 — CID 146522134

IUPAC[5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate
SMILESCOC(=O)/C=C/c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cnn(OC(=O)c4ccccc4)c3cc12
InChIInChI=1S/C29H24FN3O4/c1-18(2)28-23(13-14-27(34)36-3)24-16-25-20(15-26(24)32(28)22-11-9-21(30)10-12-22)17-31-33(25)37-29(35)19-7-5-4-6-8-19/h4-18H,1-3H3/b14-13+
InChIKeyLAKIFDCVWUMVGT-BUHFOSPRSA-N
MW497.53 g/mol
LogP5.70
Rot. Bonds6

About [5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate

[5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate (PubChem CID 146522134) has the molecular formula C29H24FN3O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate
PubChem CID146522134
Molecular FormulaC29H24FN3O4
Molecular Weight497.53 g/mol
Exact Mass497.18
IUPAC Name[5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate
SMILESCOC(=O)/C=C/c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cnn(OC(=O)c4ccccc4)c3cc12
InChIInChI=1S/C29H24FN3O4/c1-18(2)28-23(13-14-27(34)36-3)24-16-25-20(15-26(24)32(28)22-11-9-21(30)10-12-22)17-31-33(25)37-29(35)19-7-5-4-6-8-19/h4-18H,1-3H3/b14-13+
InChIKeyLAKIFDCVWUMVGT-BUHFOSPRSA-N
XLogP5.70
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 44451921
CID 44451921
CID 146001223
CID 146001223
CID 44451896
CID 44451896
CID 44451899
CID 44451899
CID 145999003
CID 145999003
CID 145999743
CID 145999743
CID 146000084
CID 146000084
CID 155525776
CID 155525776
CID 146000638
CID 146000638
CID 146000947
CID 146000947
CID 155546484
CID 155546484
CID 129825047
CID 129825047

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate?
The IUPAC name of [5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate (CID 146522134) is [5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate.
What is the SMILES notation for [5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate?
The canonical SMILES for [5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate is COC(=O)/C=C/c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cnn(OC(=O)c4ccccc4)c3cc12.
What is the InChIKey of [5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate?
The InChIKey is LAKIFDCVWUMVGT-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H24FN3O4/c1-18(2)28-23(13-14-27(34)36-3)24-16-25-20(15-26(24)32(28)22-11-9-21(30)10-12-22)17-31-33(25)37-29(35)19-7-5-4-6-8-19/h4-18H,1-3H3/b14-13+.
What are the key properties of [5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate?
[5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate has a molecular weight of 497.53 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate is sourced from PubChem (CID 146522134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).