oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate

C24H25ClN2O6S — CID 142427706

IUPACoxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC4COC4)cc3)n(C)c2c1
InChIInChI=1S/C24H25ClN2O6S/c1-14-8-20(25)19-10-22(27(3)21(19)9-14)24(29)26-15(2)16-4-6-18(7-5-16)34(30,31)13-23(28)33-17-11-32-12-17/h4-10,15,17H,11-13H2,1-3H3,(H,26,29)/t15-/m1/s1
InChIKeyKHZZDAYBMJWIJT-OAHLLOKOSA-N
MW504.99 g/mol
LogP3.35
Rot. Bonds7

About oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate

oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427706) has the molecular formula C24H25ClN2O6S and a molecular weight of 504.99 g/mol. Its IUPAC name is oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Nameoxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427706
Molecular FormulaC24H25ClN2O6S
Molecular Weight504.99 g/mol
Exact Mass504.11
IUPAC Nameoxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC4COC4)cc3)n(C)c2c1
InChIInChI=1S/C24H25ClN2O6S/c1-14-8-20(25)19-10-22(27(3)21(19)9-14)24(29)26-15(2)16-4-6-18(7-5-16)34(30,31)13-23(28)33-17-11-32-12-17/h4-10,15,17H,11-13H2,1-3H3,(H,26,29)/t15-/m1/s1
InChIKeyKHZZDAYBMJWIJT-OAHLLOKOSA-N
XLogP3.35
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.99
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (CID 142427706) is oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC4COC4)cc3)n(C)c2c1.
What is the InChIKey of oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is KHZZDAYBMJWIJT-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25ClN2O6S/c1-14-8-20(25)19-10-22(27(3)21(19)9-14)24(29)26-15(2)16-4-6-18(7-5-16)34(30,31)13-23(28)33-17-11-32-12-17/h4-10,15,17H,11-13H2,1-3H3,(H,26,29)/t15-/m1/s1.
What are the key properties of oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 504.99 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).