2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile

C27H25N5O — CID 101403706

IUPAC2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile
SMILESCN(C)c1ccc(/C=C/C23OCCN2c2ccc(C(C#N)=C(C#N)C#N)cc2C3(C)C)cc1
InChIInChI=1S/C27H25N5O/c1-26(2)24-15-20(23(18-30)21(16-28)17-29)7-10-25(24)32-13-14-33-27(26,32)12-11-19-5-8-22(9-6-19)31(3)4/h5-12,15H,13-14H2,1-4H3/b12-11+
InChIKeyDIOKTUIGSJPILL-VAWYXSNFSA-N
MW435.53 g/mol
LogP4.61
Rot. Bonds4

About 2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile

2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 101403706) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile
PubChem CID101403706
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile
SMILESCN(C)c1ccc(/C=C/C23OCCN2c2ccc(C(C#N)=C(C#N)C#N)cc2C3(C)C)cc1
InChIInChI=1S/C27H25N5O/c1-26(2)24-15-20(23(18-30)21(16-28)17-29)7-10-25(24)32-13-14-33-27(26,32)12-11-19-5-8-22(9-6-19)31(3)4/h5-12,15H,13-14H2,1-4H3/b12-11+
InChIKeyDIOKTUIGSJPILL-VAWYXSNFSA-N
XLogP4.61
TPSA87.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile (CID 101403706) is 2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile is CN(C)c1ccc(/C=C/C23OCCN2c2ccc(C(C#N)=C(C#N)C#N)cc2C3(C)C)cc1.
What is the InChIKey of 2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is DIOKTUIGSJPILL-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H25N5O/c1-26(2)24-15-20(23(18-30)21(16-28)17-29)7-10-25(24)32-13-14-33-27(26,32)12-11-19-5-8-22(9-6-19)31(3)4/h5-12,15H,13-14H2,1-4H3/b12-11+.
What are the key properties of 2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile?
2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 435.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 101403706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).