ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate

C23H19ClN2O2 — CID 24873525

IUPACethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nn(Cc3cccc(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C23H19ClN2O2/c1-2-28-23(27)18-12-10-17(11-13-18)22-20-8-3-4-9-21(20)26(25-22)15-16-6-5-7-19(24)14-16/h3-14H,2,15H2,1H3
InChIKeyRZJMBNWRWGIURY-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.58
Rot. Bonds5

About ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate

ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate (PubChem CID 24873525) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate
PubChem CID24873525
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Nameethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nn(Cc3cccc(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C23H19ClN2O2/c1-2-28-23(27)18-12-10-17(11-13-18)22-20-8-3-4-9-21(20)26(25-22)15-16-6-5-7-19(24)14-16/h3-14H,2,15H2,1H3
InChIKeyRZJMBNWRWGIURY-UHFFFAOYSA-N
XLogP5.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate?
The IUPAC name of ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate (CID 24873525) is ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate is CCOC(=O)c1ccc(-c2nn(Cc3cccc(Cl)c3)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate?
The InChIKey is RZJMBNWRWGIURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-2-28-23(27)18-12-10-17(11-13-18)22-20-8-3-4-9-21(20)26(25-22)15-16-6-5-7-19(24)14-16/h3-14H,2,15H2,1H3.
What are the key properties of ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate?
ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate has a molecular weight of 390.87 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate is sourced from PubChem (CID 24873525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).