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

C22H22FN3O3S — CID 58694491

IUPAC2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCF)cc21
InChIInChI=1S/C22H22FN3O3S/c1-2-25-21-14-18(29-12-10-23)8-9-19(21)20(15-24)22(25)16-4-6-17(7-5-16)26-11-3-13-30(26,27)28/h4-9,14H,2-3,10-13H2,1H3
InChIKeyYAMRRYHDWGIAII-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.09
Rot. Bonds6

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

2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile (PubChem CID 58694491) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile
PubChem CID58694491
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCF)cc21
InChIInChI=1S/C22H22FN3O3S/c1-2-25-21-14-18(29-12-10-23)8-9-19(21)20(15-24)22(25)16-4-6-17(7-5-16)26-11-3-13-30(26,27)28/h4-9,14H,2-3,10-13H2,1H3
InChIKeyYAMRRYHDWGIAII-UHFFFAOYSA-N
XLogP4.09
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.09
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-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile (CID 58694491) is 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile is CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCF)cc21.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile?
The InChIKey is YAMRRYHDWGIAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-2-25-21-14-18(29-12-10-23)8-9-19(21)20(15-24)22(25)16-4-6-17(7-5-16)26-11-3-13-30(26,27)28/h4-9,14H,2-3,10-13H2,1H3.
What are the key properties of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile?
2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile has a molecular weight of 427.50 g/mol, XLogP of 4.09, 6 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-ethyl-6-(2-fluoroethoxy)indole-3-carbonitrile is sourced from PubChem (CID 58694491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).