methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate

C24H17ClF3N3O3 — CID 90039032

IUPACmethyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(CN)ccc23)cc1
InChIInChI=1S/C24H17ClF3N3O3/c1-34-23(33)15-8-6-14(7-9-15)21-16-10-5-13(12-29)11-19(16)31(30-21)22(32)20-17(24(26,27)28)3-2-4-18(20)25/h2-11H,12,29H2,1H3
InChIKeyIHOADEWOMJRPQH-UHFFFAOYSA-N
MW487.87 g/mol
LogP5.31
Rot. Bonds4

About methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate

methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate (PubChem CID 90039032) has the molecular formula C24H17ClF3N3O3 and a molecular weight of 487.87 g/mol. Its IUPAC name is methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate
PubChem CID90039032
Molecular FormulaC24H17ClF3N3O3
Molecular Weight487.87 g/mol
Exact Mass487.09
IUPAC Namemethyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(CN)ccc23)cc1
InChIInChI=1S/C24H17ClF3N3O3/c1-34-23(33)15-8-6-14(7-9-15)21-16-10-5-13(12-29)11-19(16)31(30-21)22(32)20-17(24(26,27)28)3-2-4-18(20)25/h2-11H,12,29H2,1H3
InChIKeyIHOADEWOMJRPQH-UHFFFAOYSA-N
XLogP5.31
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate?
The IUPAC name of methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate (CID 90039032) is methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(CN)ccc23)cc1.
What is the InChIKey of methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate?
The InChIKey is IHOADEWOMJRPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O3/c1-34-23(33)15-8-6-14(7-9-15)21-16-10-5-13(12-29)11-19(16)31(30-21)22(32)20-17(24(26,27)28)3-2-4-18(20)25/h2-11H,12,29H2,1H3.
What are the key properties of methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate?
methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate has a molecular weight of 487.87 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate is sourced from PubChem (CID 90039032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).