4-chloro-5-fluoro-1-methylindole-2-carboxylic acid

C10H7ClFNO2 — CID 130408258

IUPAC4-chloro-5-fluoro-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c(Cl)c(F)ccc21
InChIInChI=1S/C10H7ClFNO2/c1-13-7-3-2-6(12)9(11)5(7)4-8(13)10(14)15/h2-4H,1H3,(H,14,15)
InChIKeyAGYDWBIDSWOLEP-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.67
Rot. Bonds1

About 4-chloro-5-fluoro-1-methylindole-2-carboxylic acid

4-chloro-5-fluoro-1-methylindole-2-carboxylic acid (PubChem CID 130408258) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-methylindole-2-carboxylic acid
PubChem CID130408258
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Name4-chloro-5-fluoro-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c(Cl)c(F)ccc21
InChIInChI=1S/C10H7ClFNO2/c1-13-7-3-2-6(12)9(11)5(7)4-8(13)10(14)15/h2-4H,1H3,(H,14,15)
InChIKeyAGYDWBIDSWOLEP-UHFFFAOYSA-N
XLogP2.67
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-methylindole-2-carboxylic acid?
The IUPAC name of 4-chloro-5-fluoro-1-methylindole-2-carboxylic acid (CID 130408258) is 4-chloro-5-fluoro-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-5-fluoro-1-methylindole-2-carboxylic acid?
The canonical SMILES for 4-chloro-5-fluoro-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2c(Cl)c(F)ccc21.
What is the InChIKey of 4-chloro-5-fluoro-1-methylindole-2-carboxylic acid?
The InChIKey is AGYDWBIDSWOLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c1-13-7-3-2-6(12)9(11)5(7)4-8(13)10(14)15/h2-4H,1H3,(H,14,15).
What are the key properties of 4-chloro-5-fluoro-1-methylindole-2-carboxylic acid?
4-chloro-5-fluoro-1-methylindole-2-carboxylic acid has a molecular weight of 227.62 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 130408258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).