3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

C23H15F3N4O2S — CID 155725359

IUPAC3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCc1ncc(-c2ccc3[nH]cc(Nc4c(Nc5ccc(C(F)(F)F)cc5)c(=O)c4=O)c3c2)s1
InChIInChI=1S/C23H15F3N4O2S/c1-11-27-10-18(33-11)12-2-7-16-15(8-12)17(9-28-16)30-20-19(21(31)22(20)32)29-14-5-3-13(4-6-14)23(24,25)26/h2-10,28-30H,1H3
InChIKeyIRTQUNAZDDXSIY-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.70
Rot. Bonds5

About 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 155725359) has the molecular formula C23H15F3N4O2S and a molecular weight of 468.46 g/mol. Its IUPAC name is 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID155725359
Molecular FormulaC23H15F3N4O2S
Molecular Weight468.46 g/mol
Exact Mass468.09
IUPAC Name3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCc1ncc(-c2ccc3[nH]cc(Nc4c(Nc5ccc(C(F)(F)F)cc5)c(=O)c4=O)c3c2)s1
InChIInChI=1S/C23H15F3N4O2S/c1-11-27-10-18(33-11)12-2-7-16-15(8-12)17(9-28-16)30-20-19(21(31)22(20)32)29-14-5-3-13(4-6-14)23(24,25)26/h2-10,28-30H,1H3
InChIKeyIRTQUNAZDDXSIY-UHFFFAOYSA-N
XLogP5.70
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide
CID 155328307
(2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 154292098
3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 164680866
1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642784
1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156720600
N-methyl-N'-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]oxamide
CID 164573407
formamide;2-[3-[3-[4-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propan-2-ol
CID 153389441
5-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-1H-indol-3-ol
CID 152579822
3-iodo-6-(trifluoromethyl)-1H-quinolin-4-one
CID 102537541
5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole
CID 67394717
3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide
CID 166951453
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]acetamide
CID 167468240

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 155725359) is 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is Cc1ncc(-c2ccc3[nH]cc(Nc4c(Nc5ccc(C(F)(F)F)cc5)c(=O)c4=O)c3c2)s1.
What is the InChIKey of 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is IRTQUNAZDDXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O2S/c1-11-27-10-18(33-11)12-2-7-16-15(8-12)17(9-28-16)30-20-19(21(31)22(20)32)29-14-5-3-13(4-6-14)23(24,25)26/h2-10,28-30H,1H3.
What are the key properties of 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 468.46 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155725359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).