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

C23H19F2N3O4 — CID 146486286

IUPAC5-(3,4-difluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid
SMILESCOC(=O)/C=C/c1c(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)/b7-5+
InChIKeyMIUOXJIWSUBZSD-FNORWQNLSA-N
MW439.42 g/mol
LogP5.09
Rot. Bonds4

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

5-(3,4-difluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid (PubChem CID 146486286) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-7-[(E)-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-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid
PubChem CID146486286
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name5-(3,4-difluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid
SMILESCOC(=O)/C=C/c1c(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)/b7-5+
InChIKeyMIUOXJIWSUBZSD-FNORWQNLSA-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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Related Compounds

benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate
CID 146522136
methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate
CID 146522210
(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
CID 156877547
(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
CID 156877388
3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 146486351
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
CID 168754541
4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile
CID 166558790
methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
CID 166558746
(E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid
CID 146486277
(E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid
CID 146486331
4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 166558767
[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate
CID 175951405

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-7-[(E)-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-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid (CID 146486286) is 5-(3,4-difluorophenyl)-7-[(E)-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-[(E)-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-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid is COC(=O)/C=C/c1c(C(C)C)n(-c2ccc(F)c(F)c2)c2cc3cnn(C(=O)O)c3cc12.
What is the InChIKey of 5-(3,4-difluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid?
The InChIKey is MIUOXJIWSUBZSD-FNORWQNLSA-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)/b7-5+.
What are the key properties of 5-(3,4-difluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid?
5-(3,4-difluorophenyl)-7-[(E)-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-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid is sourced from PubChem (CID 146486286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).