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

C20H14ClN3O2 — CID 10215642

IUPAC3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIInChI=1S/C20H14ClN3O2/c21-16-6-1-2-7-17(16)22-14-8-9-15-18(11-14)23-24-19(15)12-4-3-5-13(10-12)20(25)26/h1-11,22H,(H,23,24)(H,25,26)
InChIKeyLGTYWJCIEQTIIP-UHFFFAOYSA-N
MW363.80 g/mol
LogP5.33
Rot. Bonds4

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

3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid (PubChem CID 10215642) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is 3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid
PubChem CID10215642
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIInChI=1S/C20H14ClN3O2/c21-16-6-1-2-7-17(16)22-14-8-9-15-18(11-14)23-24-19(15)12-4-3-5-13(10-12)20(25)26/h1-11,22H,(H,23,24)(H,25,26)
InChIKeyLGTYWJCIEQTIIP-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 3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid?
The IUPAC name of 3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid (CID 10215642) is 3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid?
The canonical SMILES for 3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1.
What is the InChIKey of 3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid?
The InChIKey is LGTYWJCIEQTIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c21-16-6-1-2-7-17(16)22-14-8-9-15-18(11-14)23-24-19(15)12-4-3-5-13(10-12)20(25)26/h1-11,22H,(H,23,24)(H,25,26).
What are the key properties of 3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid?
3-[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 3-[6-(2-chloroanilino)-1H-indazol-3-yl]benzoic acid is sourced from PubChem (CID 10215642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).