4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid

C16H12ClFN2O2 — CID 141488542

IUPAC4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid
SMILESCc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C16H12ClFN2O2/c1-8-4-13(19-9-2-3-12(18)11(17)6-9)10-7-15(16(21)22)20-14(10)5-8/h2-7,19-20H,1H3,(H,21,22)
InChIKeyIAGWIYKLCVSDPK-UHFFFAOYSA-N
MW318.74 g/mol
LogP4.71
Rot. Bonds3

About 4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid

4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid (PubChem CID 141488542) has the molecular formula C16H12ClFN2O2 and a molecular weight of 318.74 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid
PubChem CID141488542
Molecular FormulaC16H12ClFN2O2
Molecular Weight318.74 g/mol
Exact Mass318.06
IUPAC Name4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid
SMILESCc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C16H12ClFN2O2/c1-8-4-13(19-9-2-3-12(18)11(17)6-9)10-7-15(16(21)22)20-14(10)5-8/h2-7,19-20H,1H3,(H,21,22)
InChIKeyIAGWIYKLCVSDPK-UHFFFAOYSA-N
XLogP4.71
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid (CID 141488542) is 4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid is Cc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid?
The InChIKey is IAGWIYKLCVSDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2/c1-8-4-13(19-9-2-3-12(18)11(17)6-9)10-7-15(16(21)22)20-14(10)5-8/h2-7,19-20H,1H3,(H,21,22).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid?
4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid has a molecular weight of 318.74 g/mol, XLogP of 4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 141488542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).