propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H29N5O5S — CID 68561417

IUPACpropan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCNS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)OC(C)C)CC2)ncn1
InChIInChI=1S/C22H29N5O5S/c1-15(2)31-22(28)26-9-7-17(8-10-26)32-21-13-20(24-14-25-21)27-11-6-16-12-18(4-5-19(16)27)33(29,30)23-3/h4-5,12-15,17,23H,6-11H2,1-3H3
InChIKeyWSPPALJSDAATNK-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.47
Rot. Bonds6

About propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 68561417) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID68561417
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Namepropan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCNS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)OC(C)C)CC2)ncn1
InChIInChI=1S/C22H29N5O5S/c1-15(2)31-22(28)26-9-7-17(8-10-26)32-21-13-20(24-14-25-21)27-11-6-16-12-18(4-5-19(16)27)33(29,30)23-3/h4-5,12-15,17,23H,6-11H2,1-3H3
InChIKeyWSPPALJSDAATNK-UHFFFAOYSA-N
XLogP2.47
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 4-[6-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59566490
propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59566499
O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
CID 123564398
propan-2-yl 4-[6-[5-(oxolane-2-carbonylamino)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 70866292
(4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68563078
cyclopentylmethyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68563988
benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68562874
tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 58116590
2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 68671305
1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole
CID 90825088
S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate
CID 58074092
benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 131729852

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 68561417) is propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CNS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)OC(C)C)CC2)ncn1.
What is the InChIKey of propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is WSPPALJSDAATNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-15(2)31-22(28)26-9-7-17(8-10-26)32-21-13-20(24-14-25-21)27-11-6-16-12-18(4-5-19(16)27)33(29,30)23-3/h4-5,12-15,17,23H,6-11H2,1-3H3.
What are the key properties of propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 68561417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).