2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid

C11H8FNO3 — CID 117315168

IUPAC2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid
SMILESCc1cc2c(F)c(C(=O)C(=O)O)ccc2[nH]1
InChIInChI=1S/C11H8FNO3/c1-5-4-7-8(13-5)3-2-6(9(7)12)10(14)11(15)16/h2-4,13H,1H3,(H,15,16)
InChIKeyBIIBKVWYCNPRFR-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.88
Rot. Bonds2

About 2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid

2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid (PubChem CID 117315168) has the molecular formula C11H8FNO3 and a molecular weight of 221.19 g/mol. Its IUPAC name is 2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid
PubChem CID117315168
Molecular FormulaC11H8FNO3
Molecular Weight221.19 g/mol
Exact Mass221.05
IUPAC Name2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid
SMILESCc1cc2c(F)c(C(=O)C(=O)O)ccc2[nH]1
InChIInChI=1S/C11H8FNO3/c1-5-4-7-8(13-5)3-2-6(9(7)12)10(14)11(15)16/h2-4,13H,1H3,(H,15,16)
InChIKeyBIIBKVWYCNPRFR-UHFFFAOYSA-N
XLogP1.88
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid
CID 117337552
4-chloro-2-methyl-1H-indole-5-carboxylic acid
CID 82612258
4-fluoro-2-methyl-1H-indol-5-amine
CID 44558426
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]acetamide
CID 132970429
5-(4-fluoro-2-methyl-1H-indol-5-yl)pyrrolidine-3-carboxylic acid
CID 117410023
4-amino-2-methyl-1H-indol-5-ol
CID 82415321
ethyl 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetate
CID 117406959
acetic acid;5-chloro-2-methyl-1H-indol-4-amine
CID 174486240
1-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]cyclopropan-1-ol
CID 117312344
2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117304898
2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid
CID 117328183
2-methyl-1H-indole-4-carboxamide;hydrochloride
CID 175902728

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid (CID 117315168) is 2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid is Cc1cc2c(F)c(C(=O)C(=O)O)ccc2[nH]1.
What is the InChIKey of 2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid?
The InChIKey is BIIBKVWYCNPRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3/c1-5-4-7-8(13-5)3-2-6(9(7)12)10(14)11(15)16/h2-4,13H,1H3,(H,15,16).
What are the key properties of 2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid?
2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid has a molecular weight of 221.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methyl-1H-indol-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 117315168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).