2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene

C25H23FN2O5 — CID 142148592

IUPAC2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)c3ccccc3cc2n1C.Cc1ccccc1F
InChIInChI=1S/C18H16N2O5.C7H7F/c1-9-14(16(23)18(19)24)15-12(20(9)2)7-10-5-3-4-6-11(10)17(15)25-8-13(21)22;1-6-4-2-3-5-7(6)8/h3-7H,8H2,1-2H3,(H2,19,24)(H,21,22);2-5H,1H3
InChIKeySUPNUNYJKBPIGQ-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.91
Rot. Bonds5

About 2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene

2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene (PubChem CID 142148592) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene
PubChem CID142148592
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Name2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)c3ccccc3cc2n1C.Cc1ccccc1F
InChIInChI=1S/C18H16N2O5.C7H7F/c1-9-14(16(23)18(19)24)15-12(20(9)2)7-10-5-3-4-6-11(10)17(15)25-8-13(21)22;1-6-4-2-3-5-7(6)8/h3-7H,8H2,1-2H3,(H2,19,24)(H,21,22);2-5H,1H3
InChIKeySUPNUNYJKBPIGQ-UHFFFAOYSA-N
XLogP3.91
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene?
The IUPAC name of 2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene (CID 142148592) is 2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene.
What is the SMILES notation for 2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene?
The canonical SMILES for 2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)c3ccccc3cc2n1C.Cc1ccccc1F.
What is the InChIKey of 2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene?
The InChIKey is SUPNUNYJKBPIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5.C7H7F/c1-9-14(16(23)18(19)24)15-12(20(9)2)7-10-5-3-4-6-11(10)17(15)25-8-13(21)22;1-6-4-2-3-5-7(6)8/h3-7H,8H2,1-2H3,(H2,19,24)(H,21,22);2-5H,1H3.
What are the key properties of 2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene?
2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene has a molecular weight of 450.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene is sourced from PubChem (CID 142148592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).