2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione

C22H13Cl2FN4O3 — CID 170435331

IUPAC2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione
SMILESCn1nc(N2C(=O)c3ccccc3C2=O)c2c(Oc3cc(F)ccc3Cl)c(N)cc(Cl)c21
InChIInChI=1S/C22H13Cl2FN4O3/c1-28-18-14(24)9-15(26)19(32-16-8-10(25)6-7-13(16)23)17(18)20(27-28)29-21(30)11-4-2-3-5-12(11)22(29)31/h2-9H,26H2,1H3
InChIKeyZKWYTTRCJNASIO-UHFFFAOYSA-N
MW471.28 g/mol
LogP5.19
Rot. Bonds3

About 2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione

2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione (PubChem CID 170435331) has the molecular formula C22H13Cl2FN4O3 and a molecular weight of 471.28 g/mol. Its IUPAC name is 2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione
PubChem CID170435331
Molecular FormulaC22H13Cl2FN4O3
Molecular Weight471.28 g/mol
Exact Mass470.03
IUPAC Name2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione
SMILESCn1nc(N2C(=O)c3ccccc3C2=O)c2c(Oc3cc(F)ccc3Cl)c(N)cc(Cl)c21
InChIInChI=1S/C22H13Cl2FN4O3/c1-28-18-14(24)9-15(26)19(32-16-8-10(25)6-7-13(16)23)17(18)20(27-28)29-21(30)11-4-2-3-5-12(11)22(29)31/h2-9H,26H2,1H3
InChIKeyZKWYTTRCJNASIO-UHFFFAOYSA-N
XLogP5.19
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.28
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione (CID 170435331) is 2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione is Cn1nc(N2C(=O)c3ccccc3C2=O)c2c(Oc3cc(F)ccc3Cl)c(N)cc(Cl)c21.
What is the InChIKey of 2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione?
The InChIKey is ZKWYTTRCJNASIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN4O3/c1-28-18-14(24)9-15(26)19(32-16-8-10(25)6-7-13(16)23)17(18)20(27-28)29-21(30)11-4-2-3-5-12(11)22(29)31/h2-9H,26H2,1H3.
What are the key properties of 2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione?
2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione has a molecular weight of 471.28 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methylindazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 170435331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).