[1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate

C24H29N2O3+ — CID 58130896

IUPAC[1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate
SMILESCCN(C)c1ccc(/C=C/C2=[N+](CC)c3ccc(O)c(OC=O)c3C2(C)C)cc1
InChIInChI=1S/C24H28N2O3/c1-6-25(5)18-11-8-17(9-12-18)10-15-21-24(3,4)22-19(26(21)7-2)13-14-20(28)23(22)29-16-27/h8-16H,6-7H2,1-5H3/p+1
InChIKeyQRDIIRDGNCAKPK-UHFFFAOYSA-O
MW393.51 g/mol
LogP4.49
Rot. Bonds7

About [1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate

[1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate (PubChem CID 58130896) has the molecular formula C24H29N2O3+ and a molecular weight of 393.51 g/mol. Its IUPAC name is [1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate.

Molecular Properties

Compound Name[1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate
PubChem CID58130896
Molecular FormulaC24H29N2O3+
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name[1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate
SMILESCCN(C)c1ccc(/C=C/C2=[N+](CC)c3ccc(O)c(OC=O)c3C2(C)C)cc1
InChIInChI=1S/C24H28N2O3/c1-6-25(5)18-11-8-17(9-12-18)10-15-21-24(3,4)22-19(26(21)7-2)13-14-20(28)23(22)29-16-27/h8-16H,6-7H2,1-5H3/p+1
InChIKeyQRDIIRDGNCAKPK-UHFFFAOYSA-O
XLogP4.49
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 153290921
2-[2-[4-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-N-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]phenyl]anilino]phenyl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 101240062
ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate
CID 142050118
N-[(1E,3E,5E)-6-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hexa-1,3,5-trienyl]-N-phenylacetamide
CID 135979530
2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium
CID 169493131
N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline
CID 59010192
N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 136645914
2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 88999310
N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline
CID 142050164
1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate?
The IUPAC name of [1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate (CID 58130896) is [1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate.
What is the SMILES notation for [1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate?
The canonical SMILES for [1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate is CCN(C)c1ccc(/C=C/C2=[N+](CC)c3ccc(O)c(OC=O)c3C2(C)C)cc1.
What is the InChIKey of [1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate?
The InChIKey is QRDIIRDGNCAKPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N2O3/c1-6-25(5)18-11-8-17(9-12-18)10-15-21-24(3,4)22-19(26(21)7-2)13-14-20(28)23(22)29-16-27/h8-16H,6-7H2,1-5H3/p+1.
What are the key properties of [1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate?
[1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate has a molecular weight of 393.51 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate is sourced from PubChem (CID 58130896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).