3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid

C24H29N2O3+ — CID 23390578

IUPAC3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(O)c1
InChIInChI=1S/C24H28N2O3/c1-5-26(15-14-23(28)29)18-12-10-17(21(27)16-18)11-13-22-24(2,3)19-8-6-7-9-20(19)25(22)4/h6-13,16H,5,14-15H2,1-4H3,(H,28,29)/p+1
InChIKeyFUQNMNRSNNEGMH-UHFFFAOYSA-O
MW393.51 g/mol
LogP4.41
Rot. Bonds7

About 3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid

3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid (PubChem CID 23390578) has the molecular formula C24H29N2O3+ and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid
PubChem CID23390578
Molecular FormulaC24H29N2O3+
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(O)c1
InChIInChI=1S/C24H28N2O3/c1-5-26(15-14-23(28)29)18-12-10-17(21(27)16-18)11-13-22-24(2,3)19-8-6-7-9-20(19)25(22)4/h6-13,16H,5,14-15H2,1-4H3,(H,28,29)/p+1
InChIKeyFUQNMNRSNNEGMH-UHFFFAOYSA-O
XLogP4.41
TPSA63.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
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
2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile
CID 118369339
5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol
CID 58992000
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
CID 59010173
6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 175678563
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58992086
2-[4-[2-carboxyethyl(ethyl)amino]-2-hydroxybenzoyl]benzoic acid
CID 23390564
4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
CID 58992119
methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 45489366
3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid?
The IUPAC name of 3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid (CID 23390578) is 3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid is CCN(CCC(=O)O)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(O)c1.
What is the InChIKey of 3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid?
The InChIKey is FUQNMNRSNNEGMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N2O3/c1-5-26(15-14-23(28)29)18-12-10-17(21(27)16-18)11-13-22-24(2,3)19-8-6-7-9-20(19)25(22)4/h6-13,16H,5,14-15H2,1-4H3,(H,28,29)/p+1.
What are the key properties of 3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid?
3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid has a molecular weight of 393.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid is sourced from PubChem (CID 23390578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).