5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide

C17H22INO2 — CID 25119503

IUPAC5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide
SMILESC=C[N+]1=C(C)C(C)(CCCCC(=O)O)c2ccccc21.[I-]
InChIInChI=1S/C17H21NO2.HI/c1-4-18-13(2)17(3,12-8-7-11-16(19)20)14-9-5-6-10-15(14)18;/h4-6,9-10H,1,7-8,11-12H2,2-3H3;1H
InChIKeyRAIHEMMMMXFCKO-UHFFFAOYSA-N
MW399.27 g/mol
LogP0.86
Rot. Bonds6

About 5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide

5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide (PubChem CID 25119503) has the molecular formula C17H22INO2 and a molecular weight of 399.27 g/mol. Its IUPAC name is 5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide.

Molecular Properties

Compound Name5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide
PubChem CID25119503
Molecular FormulaC17H22INO2
Molecular Weight399.27 g/mol
Exact Mass399.07
IUPAC Name5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide
SMILESC=C[N+]1=C(C)C(C)(CCCCC(=O)O)c2ccccc21.[I-]
InChIInChI=1S/C17H21NO2.HI/c1-4-18-13(2)17(3,12-8-7-11-16(19)20)14-9-5-6-10-15(14)18;/h4-6,9-10H,1,7-8,11-12H2,2-3H3;1H
InChIKeyRAIHEMMMMXFCKO-UHFFFAOYSA-N
XLogP0.86
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
4-(2,3-dimethylindol-3-yl)butanoic acid
CID 59360624
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
hexanedioic acid;phthalic acid;prop-1-ene
CID 70426340
ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate
CID 172539349
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
2-ethenylpyridine;hexanoic acid
CID 175076287
pentanedioic acid;toluene
CID 159822689
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide?
The IUPAC name of 5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide (CID 25119503) is 5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide.
What is the SMILES notation for 5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide?
The canonical SMILES for 5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide is C=C[N+]1=C(C)C(C)(CCCCC(=O)O)c2ccccc21.[I-].
What is the InChIKey of 5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide?
The InChIKey is RAIHEMMMMXFCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2.HI/c1-4-18-13(2)17(3,12-8-7-11-16(19)20)14-9-5-6-10-15(14)18;/h4-6,9-10H,1,7-8,11-12H2,2-3H3;1H.
What are the key properties of 5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide?
5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide has a molecular weight of 399.27 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide is sourced from PubChem (CID 25119503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).