1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

C28H30N4OS — CID 69062034

About 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 69062034) has the molecular formula C28H30N4OS and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 69062034
• Molecular Formula: C28H30N4OS
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.21
• IUPAC Name: 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: CCc1cc(CC)c2c(C#N)c(C=CC(=O)N3CCSCC3)n(C3CCc4ccccc43)c2n1
• InChI: InChI=1S/C28H30N4OS/c1-3-19-17-21(4-2)30-28-27(19)23(18-29)25(11-12-26(33)31-13-15-34-16-14-31)32(28)24-10-9-20-7-5-6-8-22(20)24/h5-8,11-12,17,24H,3-4,9-10,13-16H2,1-2H3
• InChIKey: IZOFYGJFQDOGEC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 61.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
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 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 69062034) is 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is CCc1cc(CC)c2c(C#N)c(C=CC(=O)N3CCSCC3)n(C3CCc4ccccc43)c2n1.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?

The InChIKey is IZOFYGJFQDOGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS/c1-3-19-17-21(4-2)30-28-27(19)23(18-29)25(11-12-26(33)31-13-15-34-16-14-31)32(28)24-10-9-20-7-5-6-8-22(20)24/h5-8,11-12,17,24H,3-4,9-10,13-16H2,1-2H3.

What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?

1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 470.64 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethyl-2-(3-oxo-3-thiomorpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 69062034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).