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

C22H20F3N3O4S — CID 25052330

IUPAC2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile
SMILESCOCCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C22H20F3N3O4S/c1-31-11-10-27-20-13-17(32-22(23,24)25)7-8-18(20)19(14-26)21(27)15-3-5-16(6-4-15)28-9-2-12-33(28,29)30/h3-8,13H,2,9-12H2,1H3
InChIKeySAGSMUDUTCXCIK-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.26
Rot. Bonds6

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

2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile (PubChem CID 25052330) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile
PubChem CID25052330
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile
SMILESCOCCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C22H20F3N3O4S/c1-31-11-10-27-20-13-17(32-22(23,24)25)7-8-18(20)19(14-26)21(27)15-3-5-16(6-4-15)28-9-2-12-33(28,29)30/h3-8,13H,2,9-12H2,1H3
InChIKeySAGSMUDUTCXCIK-UHFFFAOYSA-N
XLogP4.26
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile (CID 25052330) is 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile is COCCn1c(-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-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile?
The InChIKey is SAGSMUDUTCXCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-31-11-10-27-20-13-17(32-22(23,24)25)7-8-18(20)19(14-26)21(27)15-3-5-16(6-4-15)28-9-2-12-33(28,29)30/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile?
2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile has a molecular weight of 479.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile is sourced from PubChem (CID 25052330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).