2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol

C22H22N4O4S — CID 129282272

IUPAC2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol
SMILESCc1ccnc(-c2cnc(N3CC4(COC4)c4ccc(S(=O)(=O)CCO)cc43)nc2)c1
InChIInChI=1S/C22H22N4O4S/c1-15-4-5-23-19(8-15)16-10-24-21(25-11-16)26-12-22(13-30-14-22)18-3-2-17(9-20(18)26)31(28,29)7-6-27/h2-5,8-11,27H,6-7,12-14H2,1H3
InChIKeyWIKGACZTXFUEPQ-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.03
Rot. Bonds5

About 2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol

2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol (PubChem CID 129282272) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol.

Molecular Properties

Compound Name2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol
PubChem CID129282272
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol
SMILESCc1ccnc(-c2cnc(N3CC4(COC4)c4ccc(S(=O)(=O)CCO)cc43)nc2)c1
InChIInChI=1S/C22H22N4O4S/c1-15-4-5-23-19(8-15)16-10-24-21(25-11-16)26-12-22(13-30-14-22)18-3-2-17(9-20(18)26)31(28,29)7-6-27/h2-5,8-11,27H,6-7,12-14H2,1H3
InChIKeyWIKGACZTXFUEPQ-UHFFFAOYSA-N
XLogP2.03
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol?
The IUPAC name of 2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol (CID 129282272) is 2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol.
What is the SMILES notation for 2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol?
The canonical SMILES for 2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol is Cc1ccnc(-c2cnc(N3CC4(COC4)c4ccc(S(=O)(=O)CCO)cc43)nc2)c1.
What is the InChIKey of 2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol?
The InChIKey is WIKGACZTXFUEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-15-4-5-23-19(8-15)16-10-24-21(25-11-16)26-12-22(13-30-14-22)18-3-2-17(9-20(18)26)31(28,29)7-6-27/h2-5,8-11,27H,6-7,12-14H2,1H3.
What are the key properties of 2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol?
2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol has a molecular weight of 438.51 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfonylethanol is sourced from PubChem (CID 129282272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).