2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile

C20H20N4O3S — CID 59426210

IUPAC2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile
SMILESCCn1c(-c2ccc(N3CCNS3(=O)=O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C20H20N4O3S/c1-3-23-19-12-16(27-2)8-9-17(19)18(13-21)20(23)14-4-6-15(7-5-14)24-11-10-22-28(24,25)26/h4-9,12,22H,3,10-11H2,1-2H3
InChIKeyUGSPJFPRZQKCGU-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.86
Rot. Bonds4

About 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile

2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile (PubChem CID 59426210) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile
PubChem CID59426210
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile
SMILESCCn1c(-c2ccc(N3CCNS3(=O)=O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C20H20N4O3S/c1-3-23-19-12-16(27-2)8-9-17(19)18(13-21)20(23)14-4-6-15(7-5-14)24-11-10-22-28(24,25)26/h4-9,12,22H,3,10-11H2,1-2H3
InChIKeyUGSPJFPRZQKCGU-UHFFFAOYSA-N
XLogP2.86
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile?
The IUPAC name of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile (CID 59426210) is 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile is CCn1c(-c2ccc(N3CCNS3(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile?
The InChIKey is UGSPJFPRZQKCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-23-19-12-16(27-2)8-9-17(19)18(13-21)20(23)14-4-6-15(7-5-14)24-11-10-22-28(24,25)26/h4-9,12,22H,3,10-11H2,1-2H3.
What are the key properties of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile?
2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile has a molecular weight of 396.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile is sourced from PubChem (CID 59426210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).