4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile

C24H21N5OS — CID 24766030

About 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile

4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 24766030) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 24766030
• Molecular Formula: C24H21N5OS
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.15
• IUPAC Name: 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
• SMILES: Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)cc23)ccc2[nH]ccc12
• InChI: InChI=1S/C24H21N5OS/c1-15-18-8-9-26-21(18)6-5-20(15)28-23-16(13-25)14-27-24-19(23)12-17(31-24)4-7-22(30)29-10-2-3-11-29/h4-9,12,14,26H,2-3,10-11H2,1H3,(H,27,28)/b7-4+
• InChIKey: CRPUDAVZTZIKMJ-QPJJXVBHSA-N
• XLogP: 5.34
• TPSA: 84.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (CID 24766030) is 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)cc23)ccc2[nH]ccc12.

What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?

The InChIKey is CRPUDAVZTZIKMJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-15-18-8-9-26-21(18)6-5-20(15)28-23-16(13-25)14-27-24-19(23)12-17(31-24)4-7-22(30)29-10-2-3-11-29/h4-9,12,14,26H,2-3,10-11H2,1H3,(H,27,28)/b7-4+.

What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?

4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 427.53 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 24766030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).