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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Related Compounds

2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide
CID 156902463
3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid
CID 23390578
5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol
CID 58992000
4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
CID 58992119
2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
CID 59010173
3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile
CID 169484508
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate
CID 158850422
methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 45489366
3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58992086
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857

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).