2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile

C24H28N3O+ — CID 118369339

IUPAC2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(C#N)cc3C2(C)C)c(O)c1
InChIInChI=1S/C24H27N3O/c1-6-27(7-2)19-11-9-18(22(28)15-19)10-13-23-24(3,4)20-14-17(16-25)8-12-21(20)26(23)5/h8-15H,6-7H2,1-5H3/p+1
InChIKeyBUBRMQTUXWDWKO-UHFFFAOYSA-O
MW374.51 g/mol
LogP4.83
Rot. Bonds5

About 2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile

2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile (PubChem CID 118369339) has the molecular formula C24H28N3O+ and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile
PubChem CID118369339
Molecular FormulaC24H28N3O+
Molecular Weight374.51 g/mol
Exact Mass374.22
IUPAC Name2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(C#N)cc3C2(C)C)c(O)c1
InChIInChI=1S/C24H27N3O/c1-6-27(7-2)19-11-9-18(22(28)15-19)10-13-23-24(3,4)20-14-17(16-25)8-12-21(20)26(23)5/h8-15H,6-7H2,1-5H3/p+1
InChIKeyBUBRMQTUXWDWKO-UHFFFAOYSA-O
XLogP4.83
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile?
The IUPAC name of 2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile (CID 118369339) is 2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile.
What is the SMILES notation for 2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile?
The canonical SMILES for 2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile is CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(C#N)cc3C2(C)C)c(O)c1.
What is the InChIKey of 2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile?
The InChIKey is BUBRMQTUXWDWKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27N3O/c1-6-27(7-2)19-11-9-18(22(28)15-19)10-13-23-24(3,4)20-14-17(16-25)8-12-21(20)26(23)5/h8-15H,6-7H2,1-5H3/p+1.
What are the key properties of 2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile?
2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile has a molecular weight of 374.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile is sourced from PubChem (CID 118369339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).