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

C25H29N5O3S — CID 58724729

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

2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile (PubChem CID 58724729) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile
• PubChem CID: 58724729
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile
• SMILES: CCn1c(-c2ccc(N3CCNS3(=O)=O)cc2)c(C#N)c2ccc(OCCN3CCCC3)cc21
• InChI: InChI=1S/C25H29N5O3S/c1-2-29-24-17-21(33-16-15-28-12-3-4-13-28)9-10-22(24)23(18-26)25(29)19-5-7-20(8-6-19)30-14-11-27-34(30,31)32/h5-10,17,27H,2-4,11-16H2,1H3
• InChIKey: PCBNIWGCNSNYRQ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 90.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile?

The IUPAC name of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile (CID 58724729) is 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile.

What is the SMILES notation for 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile?

The canonical SMILES for 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile is CCn1c(-c2ccc(N3CCNS3(=O)=O)cc2)c(C#N)c2ccc(OCCN3CCCC3)cc21.

What is the InChIKey of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile?

The InChIKey is PCBNIWGCNSNYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-2-29-24-17-21(33-16-15-28-12-3-4-13-28)9-10-22(24)23(18-26)25(29)19-5-7-20(8-6-19)30-14-11-27-34(30,31)32/h5-10,17,27H,2-4,11-16H2,1H3.

What are the key properties of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile?

2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile has a molecular weight of 479.61 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile is sourced from PubChem (CID 58724729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).