4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid

C23H18Cl2N4O3 — CID 134142378

IUPAC4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid
SMILESCN(C)C(=O)c1ccc2c(c1)c(Nc1c(Cl)cccc1Cl)nn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18Cl2N4O3/c1-28(2)22(30)14-8-11-19-16(12-14)21(26-20-17(24)4-3-5-18(20)25)27-29(19)15-9-6-13(7-10-15)23(31)32/h3-12H,1-2H3,(H,26,27)(H,31,32)
InChIKeyFLXLDVUSNIHVSB-UHFFFAOYSA-N
MW469.33 g/mol
LogP5.48
Rot. Bonds5

About 4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid

4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid (PubChem CID 134142378) has the molecular formula C23H18Cl2N4O3 and a molecular weight of 469.33 g/mol. Its IUPAC name is 4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid
PubChem CID134142378
Molecular FormulaC23H18Cl2N4O3
Molecular Weight469.33 g/mol
Exact Mass468.08
IUPAC Name4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid
SMILESCN(C)C(=O)c1ccc2c(c1)c(Nc1c(Cl)cccc1Cl)nn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18Cl2N4O3/c1-28(2)22(30)14-8-11-19-16(12-14)21(26-20-17(24)4-3-5-18(20)25)27-29(19)15-9-6-13(7-10-15)23(31)32/h3-12H,1-2H3,(H,26,27)(H,31,32)
InChIKeyFLXLDVUSNIHVSB-UHFFFAOYSA-N
XLogP5.48
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid (CID 134142378) is 4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid is CN(C)C(=O)c1ccc2c(c1)c(Nc1c(Cl)cccc1Cl)nn2-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid?
The InChIKey is FLXLDVUSNIHVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O3/c1-28(2)22(30)14-8-11-19-16(12-14)21(26-20-17(24)4-3-5-18(20)25)27-29(19)15-9-6-13(7-10-15)23(31)32/h3-12H,1-2H3,(H,26,27)(H,31,32).
What are the key properties of 4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid?
4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid has a molecular weight of 469.33 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid is sourced from PubChem (CID 134142378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).