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

IUPACethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N2CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)nc1
InChIInChI=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+
InChIKeyODVJPVCQIVPSHG-QPJJXVBHSA-N
MW550.64 g/mol
LogP2.99
Rot. Bonds8

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 Nameethyl (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 CID53327033
Molecular FormulaC27H30N6O5S
Molecular Weight550.64 g/mol
Exact Mass550.20
IUPAC Nameethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N2CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)nc1
InChIInChI=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+
InChIKeyODVJPVCQIVPSHG-QPJJXVBHSA-N
XLogP2.99
TPSA127.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).