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

C26H25N3O3S — CID 2952671

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

2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 2952671) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• PubChem CID: 2952671
• Molecular Formula: C26H25N3O3S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.16
• IUPAC Name: 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• SMILES: Cc1ccc(C2C(C#N)=C(SCC(=O)N3c4ccccc4CC3C)NC3=C2C(=O)CCC3)o1
• InChI: InChI=1S/C26H25N3O3S/c1-15-12-17-6-3-4-8-20(17)29(15)23(31)14-33-26-18(13-27)24(22-11-10-16(2)32-22)25-19(28-26)7-5-9-21(25)30/h3-4,6,8,10-11,15,24,28H,5,7,9,12,14H2,1-2H3
• InChIKey: ZGKGQNLZCHGCAB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 2952671) is 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is Cc1ccc(C2C(C#N)=C(SCC(=O)N3c4ccccc4CC3C)NC3=C2C(=O)CCC3)o1.

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

The InChIKey is ZGKGQNLZCHGCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-15-12-17-6-3-4-8-20(17)29(15)23(31)14-33-26-18(13-27)24(22-11-10-16(2)32-22)25-19(28-26)7-5-9-21(25)30/h3-4,6,8,10-11,15,24,28H,5,7,9,12,14H2,1-2H3.

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

2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 459.57 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 2952671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).