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

C22H26N2O — CID 54569448

IUPAC4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C23OCCN2c2ccccc2C3(C)C)cc1
InChIInChI=1S/C22H26N2O/c1-21(2)19-7-5-6-8-20(19)24-15-16-25-22(21,24)14-13-17-9-11-18(12-10-17)23(3)4/h5-14H,15-16H2,1-4H3/b14-13+
InChIKeyRREPYSLOMKSCLO-BUHFOSPRSA-N
MW334.46 g/mol
LogP4.29
Rot. Bonds3

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

4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 54569448) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[(E)-2-(4,4-dimethyl-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-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline
PubChem CID54569448
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C23OCCN2c2ccccc2C3(C)C)cc1
InChIInChI=1S/C22H26N2O/c1-21(2)19-7-5-6-8-20(19)24-15-16-25-22(21,24)14-13-17-9-11-18(12-10-17)23(3)4/h5-14H,15-16H2,1-4H3/b14-13+
InChIKeyRREPYSLOMKSCLO-BUHFOSPRSA-N
XLogP4.29
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-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-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline (CID 54569448) is 4-[(E)-2-(4,4-dimethyl-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-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-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/C23OCCN2c2ccccc2C3(C)C)cc1.
What is the InChIKey of 4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is RREPYSLOMKSCLO-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H26N2O/c1-21(2)19-7-5-6-8-20(19)24-15-16-25-22(21,24)14-13-17-9-11-18(12-10-17)23(3)4/h5-14H,15-16H2,1-4H3/b14-13+.
What are the key properties of 4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 334.46 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 54569448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).