2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C25H22N4O2S — CID 4584335

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 4584335) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• PubChem CID: 4584335
• Molecular Formula: C25H22N4O2S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.15
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• SMILES: N#CC1=C(SCC(=O)N2CCc3ccccc32)NC2=C(C(=O)CCC2)C1c1cccnc1
• InChI: InChI=1S/C25H22N4O2S/c26-13-18-23(17-6-4-11-27-14-17)24-19(7-3-9-21(24)30)28-25(18)32-15-22(31)29-12-10-16-5-1-2-8-20(16)29/h1-2,4-6,8,11,14,23,28H,3,7,9-10,12,15H2
• InChIKey: WHDBKMFHIPZWKY-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 4584335) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#CC1=C(SCC(=O)N2CCc3ccccc32)NC2=C(C(=O)CCC2)C1c1cccnc1.

What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The InChIKey is WHDBKMFHIPZWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c26-13-18-23(17-6-4-11-27-14-17)24-19(7-3-9-21(24)30)28-25(18)32-15-22(31)29-12-10-16-5-1-2-8-20(16)29/h1-2,4-6,8,11,14,23,28H,3,7,9-10,12,15H2.

What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 442.54 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 4584335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).