2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile

C20H18N6O2S — CID 122693693

About 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile

2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 122693693) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 122693693
• Molecular Formula: C20H18N6O2S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.12
• IUPAC Name: 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)c3ccccc32)C1
• InChI: InChI=1S/C20H18N6O2S/c1-29(27,28)25-11-20(12-25,7-8-21)26-10-16(14-4-2-3-5-17(14)26)18-15-6-9-22-19(15)24-13-23-18/h2-6,9-10,13H,7,11-12H2,1H3,(H,22,23,24)
• InChIKey: CKOFSWJPSPEDFO-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 107.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile (CID 122693693) is 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile is CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)c3ccccc32)C1.

What is the InChIKey of 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is CKOFSWJPSPEDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-29(27,28)25-11-20(12-25,7-8-21)26-10-16(14-4-2-3-5-17(14)26)18-15-6-9-22-19(15)24-13-23-18/h2-6,9-10,13H,7,11-12H2,1H3,(H,22,23,24).

What are the key properties of 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 406.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 122693693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).