tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate

C21H26N4O5S — CID 58116590

About tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate (PubChem CID 58116590) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
• PubChem CID: 58116590
• Molecular Formula: C21H26N4O5S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.16
• IUPAC Name: tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)C1
• InChI: InChI=1S/C21H26N4O5S/c1-21(2,3)30-20(26)24-11-15(12-24)29-19-10-18(22-13-23-19)25-8-7-14-9-16(31(4,27)28)5-6-17(14)25/h5-6,9-10,13,15H,7-8,11-12H2,1-4H3
• InChIKey: BDGGYNQJRZLZJW-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate (CID 58116590) is tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)C1.

What is the InChIKey of tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate?

The InChIKey is BDGGYNQJRZLZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-21(2,3)30-20(26)24-11-15(12-24)29-19-10-18(22-13-23-19)25-8-7-14-9-16(31(4,27)28)5-6-17(14)25/h5-6,9-10,13,15H,7-8,11-12H2,1-4H3.

What are the key properties of tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate?

tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 58116590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).