3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one

C23H27N5O5S — CID 138403338

IUPAC3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC4NOC(=O)N4)c4ccccc43)C2)cc1
InChIInChI=1S/C23H27N5O5S/c1-3-32-16-8-10-17(11-9-16)34(30,31)27-13-15(2)21(14-27)28-20-7-5-4-6-18(20)19(25-28)12-22-24-23(29)33-26-22/h4-11,15,21-22,26H,3,12-14H2,1-2H3,(H,24,29)/t15-,21+,22?/m1/s1
InChIKeyKEVXXSDQCQSFAC-XLRMLUQGSA-N
MW485.57 g/mol
LogP2.43
Rot. Bonds7

About 3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one

3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 138403338) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one
PubChem CID138403338
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC4NOC(=O)N4)c4ccccc43)C2)cc1
InChIInChI=1S/C23H27N5O5S/c1-3-32-16-8-10-17(11-9-16)34(30,31)27-13-15(2)21(14-27)28-20-7-5-4-6-18(20)19(25-28)12-22-24-23(29)33-26-22/h4-11,15,21-22,26H,3,12-14H2,1-2H3,(H,24,29)/t15-,21+,22?/m1/s1
InChIKeyKEVXXSDQCQSFAC-XLRMLUQGSA-N
XLogP2.43
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one (CID 138403338) is 3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one is CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC4NOC(=O)N4)c4ccccc43)C2)cc1.
What is the InChIKey of 3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is KEVXXSDQCQSFAC-XLRMLUQGSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-3-32-16-8-10-17(11-9-16)34(30,31)27-13-15(2)21(14-27)28-20-7-5-4-6-18(20)19(25-28)12-22-24-23(29)33-26-22/h4-11,15,21-22,26H,3,12-14H2,1-2H3,(H,24,29)/t15-,21+,22?/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one?
3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 485.57 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 138403338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).