tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate

C25H21Cl2F3N4O2S — CID 89080156

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1ccc2c(ccn2-c2cc(C(F)(F)F)cnn2)c1
InChIInChI=1S/C25H21Cl2F3N4O2S/c1-24(2,3)36-23(35)14-34(37-20-11-17(26)10-18(27)12-20)19-4-5-21-15(8-19)6-7-33(21)22-9-16(13-31-32-22)25(28,29)30/h4-13H,14H2,1-3H3
InChIKeyNKTFFQULSXYBGX-UHFFFAOYSA-N
MW569.44 g/mol
LogP7.60
Rot. Bonds6

About tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate (PubChem CID 89080156) has the molecular formula C25H21Cl2F3N4O2S and a molecular weight of 569.44 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate
PubChem CID89080156
Molecular FormulaC25H21Cl2F3N4O2S
Molecular Weight569.44 g/mol
Exact Mass568.07
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1ccc2c(ccn2-c2cc(C(F)(F)F)cnn2)c1
InChIInChI=1S/C25H21Cl2F3N4O2S/c1-24(2,3)36-23(35)14-34(37-20-11-17(26)10-18(27)12-20)19-4-5-21-15(8-19)6-7-33(21)22-9-16(13-31-32-22)25(28,29)30/h4-13H,14H2,1-3H3
InChIKeyNKTFFQULSXYBGX-UHFFFAOYSA-N
XLogP7.60
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.44
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate 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 tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate (CID 89080156) is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1ccc2c(ccn2-c2cc(C(F)(F)F)cnn2)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate?
The InChIKey is NKTFFQULSXYBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O2S/c1-24(2,3)36-23(35)14-34(37-20-11-17(26)10-18(27)12-20)19-4-5-21-15(8-19)6-7-33(21)22-9-16(13-31-32-22)25(28,29)30/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate has a molecular weight of 569.44 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 89080156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).