[4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide

C25H33IN2O2 — CID 11060381

IUPAC[4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCn2ccc3ccccc32)cc1.[I-]
InChIInChI=1S/C25H33N2O2.HI/c1-27(2,3)23-14-12-21(13-15-23)20-25(28)29-19-9-5-4-8-17-26-18-16-22-10-6-7-11-24(22)26;/h6-7,10-16,18H,4-5,8-9,17,19-20H2,1-3H3;1H/q+1;/p-1
InChIKeyXVCZWLOOOQSLNE-UHFFFAOYSA-M
MW520.46 g/mol
LogP2.19
Rot. Bonds10

About [4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide

[4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide (PubChem CID 11060381) has the molecular formula C25H33IN2O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is [4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
PubChem CID11060381
Molecular FormulaC25H33IN2O2
Molecular Weight520.46 g/mol
Exact Mass520.16
IUPAC Name[4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCn2ccc3ccccc32)cc1.[I-]
InChIInChI=1S/C25H33N2O2.HI/c1-27(2,3)23-14-12-21(13-15-23)20-25(28)29-19-9-5-4-8-17-26-18-16-22-10-6-7-11-24(22)26;/h6-7,10-16,18H,4-5,8-9,17,19-20H2,1-3H3;1H/q+1;/p-1
InChIKeyXVCZWLOOOQSLNE-UHFFFAOYSA-M
XLogP2.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid
CID 2774436
3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid
CID 119553
Ethyl 4-(1h-indol-3-yl)butanoate
CID 292652
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
8-Methyl-3-(1-methyl-1H-indol-5-yl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 9973664
3-[1-Phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 25052581
1-Phenyl-3-(phenylmethyl)-1H-indole-5-propanoic acid
CID 59317854
3-[1-(4-Fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317915
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid
CID 68518103
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68519109
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
2-(1-dodecyl-1H-indol-3-yl)acetic acid
CID 44577010

Frequently Asked Questions

What is the IUPAC name of [4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The IUPAC name of [4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide (CID 11060381) is [4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide.
What is the SMILES notation for [4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The canonical SMILES for [4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide is C[N+](C)(C)c1ccc(CC(=O)OCCCCCCn2ccc3ccccc32)cc1.[I-].
What is the InChIKey of [4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The InChIKey is XVCZWLOOOQSLNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H33N2O2.HI/c1-27(2,3)23-14-12-21(13-15-23)20-25(28)29-19-9-5-4-8-17-26-18-16-22-10-6-7-11-24(22)26;/h6-7,10-16,18H,4-5,8-9,17,19-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
[4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide has a molecular weight of 520.46 g/mol, XLogP of 2.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6-indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide is sourced from PubChem (CID 11060381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).