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

C21H21N3O3S — CID 11589308

IUPAC2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile
SMILESCCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C21H21N3O3S/c1-3-23-20-13-17(27-2)9-10-18(20)19(14-22)21(23)15-5-7-16(8-6-15)24-11-4-12-28(24,25)26/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyDRXQZCDUAPHMRS-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.75
Rot. Bonds4

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

2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile (PubChem CID 11589308) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile
PubChem CID11589308
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile
SMILESCCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C21H21N3O3S/c1-3-23-20-13-17(27-2)9-10-18(20)19(14-22)21(23)15-5-7-16(8-6-15)24-11-4-12-28(24,25)26/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyDRXQZCDUAPHMRS-UHFFFAOYSA-N
XLogP3.75
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.75
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-methoxyindole-3-carbonitrile?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile (CID 11589308) is 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile is CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile?
The InChIKey is DRXQZCDUAPHMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-23-20-13-17(27-2)9-10-18(20)19(14-22)21(23)15-5-7-16(8-6-15)24-11-4-12-28(24,25)26/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile?
2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile has a molecular weight of 395.48 g/mol, XLogP of 3.75, 4 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-methoxyindole-3-carbonitrile is sourced from PubChem (CID 11589308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).