4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid

C24H20ClN3O2 — CID 88984564

IUPAC4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid
SMILESC=C(NCc1ccc(C(=O)O)cc1)c1c2ccccc2nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O2/c1-16(26-14-17-6-10-19(11-7-17)24(29)30)23-21-4-2-3-5-22(21)27-28(23)15-18-8-12-20(25)13-9-18/h2-13,26H,1,14-15H2,(H,29,30)
InChIKeyOXTKBKTVJOKERD-UHFFFAOYSA-N
MW417.90 g/mol
LogP5.20
Rot. Bonds7

About 4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid

4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid (PubChem CID 88984564) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid
PubChem CID88984564
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid
SMILESC=C(NCc1ccc(C(=O)O)cc1)c1c2ccccc2nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O2/c1-16(26-14-17-6-10-19(11-7-17)24(29)30)23-21-4-2-3-5-22(21)27-28(23)15-18-8-12-20(25)13-9-18/h2-13,26H,1,14-15H2,(H,29,30)
InChIKeyOXTKBKTVJOKERD-UHFFFAOYSA-N
XLogP5.20
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid (CID 88984564) is 4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid is C=C(NCc1ccc(C(=O)O)cc1)c1c2ccccc2nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid?
The InChIKey is OXTKBKTVJOKERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-16(26-14-17-6-10-19(11-7-17)24(29)30)23-21-4-2-3-5-22(21)27-28(23)15-18-8-12-20(25)13-9-18/h2-13,26H,1,14-15H2,(H,29,30).
What are the key properties of 4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid?
4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid has a molecular weight of 417.90 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[(4-chlorophenyl)methyl]indazol-3-yl]ethenylamino]methyl]benzoic acid is sourced from PubChem (CID 88984564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).