2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol

C19H20NO+ — CID 6012065

IUPAC2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
SMILESC[N+]1=C(/C=C/c2ccccc2O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H19NO/c1-19(2)15-9-5-6-10-16(15)20(3)18(19)13-12-14-8-4-7-11-17(14)21/h4-13H,1-3H3/p+1
InChIKeyZJJDGZLNAPTSBE-UHFFFAOYSA-O
MW278.38 g/mol
LogP4.11
Rot. Bonds2

About 2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol

2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol (PubChem CID 6012065) has the molecular formula C19H20NO+ and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
PubChem CID6012065
Molecular FormulaC19H20NO+
Molecular Weight278.38 g/mol
Exact Mass278.15
IUPAC Name2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
SMILESC[N+]1=C(/C=C/c2ccccc2O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H19NO/c1-19(2)15-9-5-6-10-16(15)20(3)18(19)13-12-14-8-4-7-11-17(14)21/h4-13H,1-3H3/p+1
InChIKeyZJJDGZLNAPTSBE-UHFFFAOYSA-O
XLogP4.11
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
CID 71396886
3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid
CID 23390578
5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol
CID 137271278
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one
CID 12067592
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
CID 78074147
2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide
CID 156902463
2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile
CID 118369339
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol?
The IUPAC name of 2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol (CID 6012065) is 2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol.
What is the SMILES notation for 2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol?
The canonical SMILES for 2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol is C[N+]1=C(/C=C/c2ccccc2O)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol?
The InChIKey is ZJJDGZLNAPTSBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19NO/c1-19(2)15-9-5-6-10-16(15)20(3)18(19)13-12-14-8-4-7-11-17(14)21/h4-13H,1-3H3/p+1.
What are the key properties of 2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol?
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol has a molecular weight of 278.38 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol is sourced from PubChem (CID 6012065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).