2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile

C20H16F3N3O3S — CID 25052329

IUPAC2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile
SMILESCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H16F3N3O3S/c1-25-18-11-15(29-20(21,22)23)7-8-16(18)17(12-24)19(25)13-3-5-14(6-4-13)26-9-2-10-30(26,27)28/h3-8,11H,2,9-10H2,1H3
InChIKeyMWDQCECGZHYSML-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.16
Rot. Bonds3

About 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile

2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile (PubChem CID 25052329) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile
PubChem CID25052329
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile
SMILESCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H16F3N3O3S/c1-25-18-11-15(29-20(21,22)23)7-8-16(18)17(12-24)19(25)13-3-5-14(6-4-13)26-9-2-10-30(26,27)28/h3-8,11H,2,9-10H2,1H3
InChIKeyMWDQCECGZHYSML-UHFFFAOYSA-N
XLogP4.16
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile (CID 25052329) is 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile is Cn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile?
The InChIKey is MWDQCECGZHYSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c1-25-18-11-15(29-20(21,22)23)7-8-16(18)17(12-24)19(25)13-3-5-14(6-4-13)26-9-2-10-30(26,27)28/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile?
2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile has a molecular weight of 435.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile is sourced from PubChem (CID 25052329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).