3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide

C22H17F3N4O3 — CID 155328307

IUPAC3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2[nH]cc(Nc3c(Nc4ccc(C(F)(F)F)cc4)c(=O)c3=O)c2c1
InChIInChI=1S/C22H17F3N4O3/c1-29(2)21(32)11-3-8-15-14(9-11)16(10-26-15)28-18-17(19(30)20(18)31)27-13-6-4-12(5-7-13)22(23,24)25/h3-10,26-28H,1-2H3
InChIKeyWHPBPXAUTIZEBQ-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.97
Rot. Bonds5

About 3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide

3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide (PubChem CID 155328307) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide
PubChem CID155328307
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2[nH]cc(Nc3c(Nc4ccc(C(F)(F)F)cc4)c(=O)c3=O)c2c1
InChIInChI=1S/C22H17F3N4O3/c1-29(2)21(32)11-3-8-15-14(9-11)16(10-26-15)28-18-17(19(30)20(18)31)27-13-6-4-12(5-7-13)22(23,24)25/h3-10,26-28H,1-2H3
InChIKeyWHPBPXAUTIZEBQ-UHFFFAOYSA-N
XLogP3.97
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 164680866
1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156720568
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 115050494
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]acetamide
CID 167468240
3-iodo-6-(trifluoromethyl)-1H-quinolin-4-one
CID 102537541
4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 7062046
N-hydroxy-N-methyl-4-(trifluoromethyl)benzamide
CID 10420962
N-[5-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1H-indol-3-yl]acetamide
CID 167467546
N,N-dimethyl-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-indole-4-carboxamide
CID 155411931
1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156720600
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 113083594

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide?
The IUPAC name of 3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide (CID 155328307) is 3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide?
The canonical SMILES for 3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide is CN(C)C(=O)c1ccc2[nH]cc(Nc3c(Nc4ccc(C(F)(F)F)cc4)c(=O)c3=O)c2c1.
What is the InChIKey of 3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide?
The InChIKey is WHPBPXAUTIZEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c1-29(2)21(32)11-3-8-15-14(9-11)16(10-26-15)28-18-17(19(30)20(18)31)27-13-6-4-12(5-7-13)22(23,24)25/h3-10,26-28H,1-2H3.
What are the key properties of 3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide?
3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide has a molecular weight of 442.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide is sourced from PubChem (CID 155328307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).