4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline

C23H28N2O3S — CID 68568894

IUPAC4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C23OCCN2c2ccc(S(C)(=O)=O)cc2C3(C)C)cc1
InChIInChI=1S/C23H28N2O3S/c1-22(2)20-16-19(29(5,26)27)10-11-21(20)25-14-15-28-23(22,25)13-12-17-6-8-18(9-7-17)24(3)4/h6-13,16H,14-15H2,1-5H3/b13-12+
InChIKeyFFOATNQHJVBMJH-OUKQBFOZSA-N
MW412.56 g/mol
LogP3.69
Rot. Bonds4

About 4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 68568894) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline
PubChem CID68568894
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C23OCCN2c2ccc(S(C)(=O)=O)cc2C3(C)C)cc1
InChIInChI=1S/C23H28N2O3S/c1-22(2)20-16-19(29(5,26)27)10-11-21(20)25-14-15-28-23(22,25)13-12-17-6-8-18(9-7-17)24(3)4/h6-13,16H,14-15H2,1-5H3/b13-12+
InChIKeyFFOATNQHJVBMJH-OUKQBFOZSA-N
XLogP3.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline (CID 68568894) is 4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/C23OCCN2c2ccc(S(C)(=O)=O)cc2C3(C)C)cc1.
What is the InChIKey of 4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is FFOATNQHJVBMJH-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-22(2)20-16-19(29(5,26)27)10-11-21(20)25-14-15-28-23(22,25)13-12-17-6-8-18(9-7-17)24(3)4/h6-13,16H,14-15H2,1-5H3/b13-12+.
What are the key properties of 4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 412.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 68568894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).