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

C16H9ClFN3O2 — CID 162651056

IUPAC4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid
SMILESN#Cc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C16H9ClFN3O2/c17-11-5-9(1-2-12(11)18)20-13-3-8(7-19)4-14-10(13)6-15(21-14)16(22)23/h1-6,20-21H,(H,22,23)
InChIKeyUTVJKNSRQUMWPU-UHFFFAOYSA-N
MW329.72 g/mol
LogP4.27
Rot. Bonds3

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

4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid (PubChem CID 162651056) has the molecular formula C16H9ClFN3O2 and a molecular weight of 329.72 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid
PubChem CID162651056
Molecular FormulaC16H9ClFN3O2
Molecular Weight329.72 g/mol
Exact Mass329.04
IUPAC Name4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid
SMILESN#Cc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C16H9ClFN3O2/c17-11-5-9(1-2-12(11)18)20-13-3-8(7-19)4-14-10(13)6-15(21-14)16(22)23/h1-6,20-21H,(H,22,23)
InChIKeyUTVJKNSRQUMWPU-UHFFFAOYSA-N
XLogP4.27
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.72
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid (CID 162651056) is 4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid is N#Cc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid?
The InChIKey is UTVJKNSRQUMWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3O2/c17-11-5-9(1-2-12(11)18)20-13-3-8(7-19)4-14-10(13)6-15(21-14)16(22)23/h1-6,20-21H,(H,22,23).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid?
4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid has a molecular weight of 329.72 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6-cyano-1H-indole-2-carboxylic acid is sourced from PubChem (CID 162651056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).