2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid

C12H10FNO3 — CID 117341642

IUPAC2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid
SMILESCc1[nH]c2c(F)cc(C(=O)C(=O)O)cc2c1C
InChIInChI=1S/C12H10FNO3/c1-5-6(2)14-10-8(5)3-7(4-9(10)13)11(15)12(16)17/h3-4,14H,1-2H3,(H,16,17)
InChIKeyZZHNTTUNJLJMSV-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.19
Rot. Bonds2

About 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid

2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid (PubChem CID 117341642) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid
PubChem CID117341642
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid
SMILESCc1[nH]c2c(F)cc(C(=O)C(=O)O)cc2c1C
InChIInChI=1S/C12H10FNO3/c1-5-6(2)14-10-8(5)3-7(4-9(10)13)11(15)12(16)17/h3-4,14H,1-2H3,(H,16,17)
InChIKeyZZHNTTUNJLJMSV-UHFFFAOYSA-N
XLogP2.19
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid (CID 117341642) is 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid is Cc1[nH]c2c(F)cc(C(=O)C(=O)O)cc2c1C.
What is the InChIKey of 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid?
The InChIKey is ZZHNTTUNJLJMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-5-6(2)14-10-8(5)3-7(4-9(10)13)11(15)12(16)17/h3-4,14H,1-2H3,(H,16,17).
What are the key properties of 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid?
2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid has a molecular weight of 235.21 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 117341642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).