10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole

C21H22ClNO — CID 89210792

IUPAC10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole
SMILESCC1(C)c2ccccc2N2CCCOC21/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO/c1-20(2)18-6-3-4-7-19(18)23-14-5-15-24-21(20,23)13-12-16-8-10-17(22)11-9-16/h3-4,6-13H,5,14-15H2,1-2H3/b13-12+
InChIKeyYCBXRJYKYNYQTQ-OUKQBFOZSA-N
MW339.87 g/mol
LogP5.27
Rot. Bonds2

About 10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole

10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole (PubChem CID 89210792) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is 10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole.

Molecular Properties

Compound Name10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole
PubChem CID89210792
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC Name10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole
SMILESCC1(C)c2ccccc2N2CCCOC21/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO/c1-20(2)18-6-3-4-7-19(18)23-14-5-15-24-21(20,23)13-12-16-8-10-17(22)11-9-16/h3-4,6-13H,5,14-15H2,1-2H3/b13-12+
InChIKeyYCBXRJYKYNYQTQ-OUKQBFOZSA-N
XLogP5.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.87
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole?
The IUPAC name of 10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole (CID 89210792) is 10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole.
What is the SMILES notation for 10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole?
The canonical SMILES for 10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole is CC1(C)c2ccccc2N2CCCOC21/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole?
The InChIKey is YCBXRJYKYNYQTQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H22ClNO/c1-20(2)18-6-3-4-7-19(18)23-14-5-15-24-21(20,23)13-12-16-8-10-17(22)11-9-16/h3-4,6-13H,5,14-15H2,1-2H3/b13-12+.
What are the key properties of 10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole?
10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole has a molecular weight of 339.87 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole is sourced from PubChem (CID 89210792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).