7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile

C23H19N3O3S — CID 1450602

About 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile

7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile (PubChem CID 1450602) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
• PubChem CID: 1450602
• Molecular Formula: C23H19N3O3S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.11
• IUPAC Name: 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
• SMILES: C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
• InChI: InChI=1S/C23H19N3O3S/c1-14-8-15-4-2-3-5-19(15)26(14)22(27)13-30-23-17(12-24)9-16-10-20-21(11-18(16)25-23)29-7-6-28-20/h2-5,9-11,14H,6-8,13H2,1H3/t14-/m0/s1
• InChIKey: CJAMOQTZPOWPQT-AWEZNQCLSA-N
• XLogP: 3.95
• TPSA: 75.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?

The IUPAC name of 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile (CID 1450602) is 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile.

What is the SMILES notation for 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?

The canonical SMILES for 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile is C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3.

What is the InChIKey of 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?

The InChIKey is CJAMOQTZPOWPQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-14-8-15-4-2-3-5-19(15)26(14)22(27)13-30-23-17(12-24)9-16-10-20-21(11-18(16)25-23)29-7-6-28-20/h2-5,9-11,14H,6-8,13H2,1H3/t14-/m0/s1.

What are the key properties of 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?

7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile has a molecular weight of 417.49 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile is sourced from PubChem (CID 1450602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).