1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one

C28H33ClF3N3O2S — CID 144747387

IUPAC1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one
SMILESC=C(NCCSC(F)(F)F)c1ccc2nn(CC(CCC)CCCC(=O)c3ccc(Cl)cc3)cc2c1OC
InChIInChI=1S/C28H33ClF3N3O2S/c1-4-6-20(7-5-8-26(36)21-9-11-22(29)12-10-21)17-35-18-24-25(34-35)14-13-23(27(24)37-3)19(2)33-15-16-38-28(30,31)32/h9-14,18,20,33H,2,4-8,15-17H2,1,3H3
InChIKeySYZJVLUYROPHQY-UHFFFAOYSA-N
MW568.11 g/mol
LogP7.98
Rot. Bonds15

About 1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one

1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one (PubChem CID 144747387) has the molecular formula C28H33ClF3N3O2S and a molecular weight of 568.11 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one
PubChem CID144747387
Molecular FormulaC28H33ClF3N3O2S
Molecular Weight568.11 g/mol
Exact Mass567.19
IUPAC Name1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one
SMILESC=C(NCCSC(F)(F)F)c1ccc2nn(CC(CCC)CCCC(=O)c3ccc(Cl)cc3)cc2c1OC
InChIInChI=1S/C28H33ClF3N3O2S/c1-4-6-20(7-5-8-26(36)21-9-11-22(29)12-10-21)17-35-18-24-25(34-35)14-13-23(27(24)37-3)19(2)33-15-16-38-28(30,31)32/h9-14,18,20,33H,2,4-8,15-17H2,1,3H3
InChIKeySYZJVLUYROPHQY-UHFFFAOYSA-N
XLogP7.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.11
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one (CID 144747387) is 1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one is C=C(NCCSC(F)(F)F)c1ccc2nn(CC(CCC)CCCC(=O)c3ccc(Cl)cc3)cc2c1OC.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one?
The InChIKey is SYZJVLUYROPHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N3O2S/c1-4-6-20(7-5-8-26(36)21-9-11-22(29)12-10-21)17-35-18-24-25(34-35)14-13-23(27(24)37-3)19(2)33-15-16-38-28(30,31)32/h9-14,18,20,33H,2,4-8,15-17H2,1,3H3.
What are the key properties of 1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one?
1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one has a molecular weight of 568.11 g/mol, XLogP of 7.98, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one is sourced from PubChem (CID 144747387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).