N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

C20H20N2O5S — CID 54542073

IUPACN-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
SMILESCC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3CC12
InChIInChI=1S/C20H20N2O5S/c1-12(23)21-11-19-18-10-15-9-14(5-8-17(15)22(18)20(24)27-19)13-3-6-16(7-4-13)28(2,25)26/h3-9,18-19H,10-11H2,1-2H3,(H,21,23)
InChIKeyZDXPHTFMLLSKFX-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.14
Rot. Bonds4

About N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (PubChem CID 54542073) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
PubChem CID54542073
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC NameN-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
SMILESCC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3CC12
InChIInChI=1S/C20H20N2O5S/c1-12(23)21-11-19-18-10-15-9-14(5-8-17(15)22(18)20(24)27-19)13-3-6-16(7-4-13)28(2,25)26/h3-9,18-19H,10-11H2,1-2H3,(H,21,23)
InChIKeyZDXPHTFMLLSKFX-UHFFFAOYSA-N
XLogP2.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The IUPAC name of N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (CID 54542073) is N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3CC12.
What is the InChIKey of N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The InChIKey is ZDXPHTFMLLSKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12(23)21-11-19-18-10-15-9-14(5-8-17(15)22(18)20(24)27-19)13-3-6-16(7-4-13)28(2,25)26/h3-9,18-19H,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide has a molecular weight of 400.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is sourced from PubChem (CID 54542073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).