methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate

C23H26NO3+ — CID 75196259

IUPACmethyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate
SMILESCC[N+]1=C(C=Cc2ccc(OC)cc2)C(C)(C)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C23H26NO3/c1-6-24-20-15-17(22(25)27-5)10-13-19(20)23(2,3)21(24)14-9-16-7-11-18(26-4)12-8-16/h7-15H,6H2,1-5H3/q+1
InChIKeySDIVNSJBSOMZBB-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.59
Rot. Bonds5

About methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate

methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate (PubChem CID 75196259) has the molecular formula C23H26NO3+ and a molecular weight of 364.47 g/mol. Its IUPAC name is methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate
PubChem CID75196259
Molecular FormulaC23H26NO3+
Molecular Weight364.47 g/mol
Exact Mass364.19
IUPAC Namemethyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate
SMILESCC[N+]1=C(C=Cc2ccc(OC)cc2)C(C)(C)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C23H26NO3/c1-6-24-20-15-17(22(25)27-5)10-13-19(20)23(2,3)21(24)14-9-16-7-11-18(26-4)12-8-16/h7-15H,6H2,1-5H3/q+1
InChIKeySDIVNSJBSOMZBB-UHFFFAOYSA-N
XLogP4.59
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate with MolForge

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Related Compounds

1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 45489366
methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate
CID 46500809
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 146050921
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
methyl 6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylate
CID 11129341
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 74058453
methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 74058441
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
formic acid;methyl 4-methoxybenzoate
CID 159779883

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate?
The IUPAC name of methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate (CID 75196259) is methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate.
What is the SMILES notation for methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate?
The canonical SMILES for methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate is CC[N+]1=C(C=Cc2ccc(OC)cc2)C(C)(C)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate?
The InChIKey is SDIVNSJBSOMZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO3/c1-6-24-20-15-17(22(25)27-5)10-13-19(20)23(2,3)21(24)14-9-16-7-11-18(26-4)12-8-16/h7-15H,6H2,1-5H3/q+1.
What are the key properties of methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate?
methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate is sourced from PubChem (CID 75196259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).