4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid

C20H14ClN3O2 — CID 10172440

IUPAC4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)cc1
InChIInChI=1S/C20H14ClN3O2/c21-16-3-1-2-4-17(16)22-14-9-10-15-18(11-14)23-24-19(15)12-5-7-13(8-6-12)20(25)26/h1-11,22H,(H,23,24)(H,25,26)
InChIKeyHVLBTSWQHJSANX-UHFFFAOYSA-N
MW363.80 g/mol
LogP5.33
Rot. Bonds4

About 4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid

4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid (PubChem CID 10172440) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is 4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid
PubChem CID10172440
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)cc1
InChIInChI=1S/C20H14ClN3O2/c21-16-3-1-2-4-17(16)22-14-9-10-15-18(11-14)23-24-19(15)12-5-7-13(8-6-12)20(25)26/h1-11,22H,(H,23,24)(H,25,26)
InChIKeyHVLBTSWQHJSANX-UHFFFAOYSA-N
XLogP5.33
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.80
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid?
The IUPAC name of 4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid (CID 10172440) is 4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)cc1.
What is the InChIKey of 4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid?
The InChIKey is HVLBTSWQHJSANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c21-16-3-1-2-4-17(16)22-14-9-10-15-18(11-14)23-24-19(15)12-5-7-13(8-6-12)20(25)26/h1-11,22H,(H,23,24)(H,25,26).
What are the key properties of 4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid?
4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid has a molecular weight of 363.80 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid is sourced from PubChem (CID 10172440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).