[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

Ethyl 4-[1-(pyridin-2-ylmethyl)indazol-3-yl]benzoate
CID 44451921
CID 146001223
CID 146001223
Ethyl 4-[1-(pyridin-4-ylmethyl)indazol-3-yl]benzoate
CID 44451896
Ethyl 4-[1-(pyridin-3-ylmethyl)indazol-3-yl]benzoate
CID 44451899
3-Fluoro-5-[[6-(1-methylindol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 145999003
CID 145999743
CID 145999743
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000084
3-Fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 155525776
3-fluoro-5-[[6-(2-methyl-1H-indazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000638
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 146000947
2-Fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 155546484
Ethyl 1-(4-fluorobenzyl)-3-(1-propyl-1h-indol-3-yl)-1h-pyrazole-5-carboxylate
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).