6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid

C16H11ClFNO3 — CID 86698676

IUPAC6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C16H11ClFNO3/c1-22-8-2-3-9(14(18)4-8)10-5-11-12(16(20)21)7-19-15(11)6-13(10)17/h2-7,19H,1H3,(H,20,21)
InChIKeyPUMYBZFSATYODJ-UHFFFAOYSA-N
MW319.72 g/mol
LogP4.33
Rot. Bonds3

About 6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid

6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid (PubChem CID 86698676) has the molecular formula C16H11ClFNO3 and a molecular weight of 319.72 g/mol. Its IUPAC name is 6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid
PubChem CID86698676
Molecular FormulaC16H11ClFNO3
Molecular Weight319.72 g/mol
Exact Mass319.04
IUPAC Name6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C16H11ClFNO3/c1-22-8-2-3-9(14(18)4-8)10-5-11-12(16(20)21)7-19-15(11)6-13(10)17/h2-7,19H,1H3,(H,20,21)
InChIKeyPUMYBZFSATYODJ-UHFFFAOYSA-N
XLogP4.33
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid (CID 86698676) is 6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid is COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c(F)c1.
What is the InChIKey of 6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid?
The InChIKey is PUMYBZFSATYODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO3/c1-22-8-2-3-9(14(18)4-8)10-5-11-12(16(20)21)7-19-15(11)6-13(10)17/h2-7,19H,1H3,(H,20,21).
What are the key properties of 6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid?
6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid has a molecular weight of 319.72 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).