ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate

C27H30N6O5S — CID 53327033

About ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate (PubChem CID 53327033) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate
• PubChem CID: 53327033
• Molecular Formula: C27H30N6O5S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.20
• IUPAC Name: ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cnc(N2CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)nc1
• InChI: InChI=1S/C27H30N6O5S/c1-3-37-26(34)7-4-19-16-28-27(29-17-19)32-11-9-21(10-12-32)38-25-15-24(30-18-31-25)33-13-8-20-14-22(39(2,35)36)5-6-23(20)33/h4-7,14-18,21H,3,8-13H2,1-2H3/b7-4+
• InChIKey: ODVJPVCQIVPSHG-QPJJXVBHSA-N
• XLogP: 2.99
• TPSA: 127.71 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate (CID 53327033) is ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(N2CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)nc1.

What is the InChIKey of ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate?

The InChIKey is ODVJPVCQIVPSHG-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-3-37-26(34)7-4-19-16-28-27(29-17-19)32-11-9-21(10-12-32)38-25-15-24(30-18-31-25)33-13-8-20-14-22(39(2,35)36)5-6-23(20)33/h4-7,14-18,21H,3,8-13H2,1-2H3/b7-4+.

What are the key properties of ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate?

ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate has a molecular weight of 550.64 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 53327033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).