2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate

C15H25IN2O2 — CID 156698147

IUPAC2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate
SMILESCOc1cccc2c1c(CC[N+](C)(C)C)cn2C.O.[I-]
InChIInChI=1S/C15H23N2O.HI.H2O/c1-16-11-12(9-10-17(2,3)4)15-13(16)7-6-8-14(15)18-5;;/h6-8,11H,9-10H2,1-5H3;1H;1H2/q+1;;/p-1
InChIKeyYXWQGMZQDKHIJY-UHFFFAOYSA-M
MW392.28 g/mol
LogP-1.39
Rot. Bonds4

About 2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate

2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate (PubChem CID 156698147) has the molecular formula C15H25IN2O2 and a molecular weight of 392.28 g/mol. Its IUPAC name is 2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate.

Molecular Properties

Compound Name2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate
PubChem CID156698147
Molecular FormulaC15H25IN2O2
Molecular Weight392.28 g/mol
Exact Mass392.10
IUPAC Name2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate
SMILESCOc1cccc2c1c(CC[N+](C)(C)C)cn2C.O.[I-]
InChIInChI=1S/C15H23N2O.HI.H2O/c1-16-11-12(9-10-17(2,3)4)15-13(16)7-6-8-14(15)18-5;;/h6-8,11H,9-10H2,1-5H3;1H;1H2/q+1;;/p-1
InChIKeyYXWQGMZQDKHIJY-UHFFFAOYSA-M
XLogP-1.39
TPSA45.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium
CID 156698146
3-(4-methoxy-1-methylindol-3-yl)propan-1-amine
CID 82278662
2-(4-methoxy-1-methylindol-3-yl)acetic acid
CID 82278588
(1R)-1-(4-methoxy-1-methylindol-3-yl)propan-1-ol
CID 107360558
3-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-methylindol-4-ol
CID 156852043
1-(4-methoxy-1-methylindol-3-yl)-2-(methylamino)ethanol
CID 82278890
3-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-methylindol-4-ol;hydrochloride
CID 166732600
2-(1-cyclopropyl-4-methoxyindol-3-yl)ethanamine
CID 115037881
3-(4-methoxy-1-methylindol-3-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 107360517
3-[(2-hydroxyphenoxy)methyl]-1-methylindol-4-ol
CID 117171302
2-[2-(1-methyl-4-phenylmethoxyindol-3-yl)ethyl]isoindole-1,3-dione
CID 53328839
5-(4-methoxy-1-methylindol-3-yl)-1-methylpyrazol-3-amine
CID 115108341

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate?
The IUPAC name of 2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate (CID 156698147) is 2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate.
What is the SMILES notation for 2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate?
The canonical SMILES for 2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate is COc1cccc2c1c(CC[N+](C)(C)C)cn2C.O.[I-].
What is the InChIKey of 2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate?
The InChIKey is YXWQGMZQDKHIJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23N2O.HI.H2O/c1-16-11-12(9-10-17(2,3)4)15-13(16)7-6-8-14(15)18-5;;/h6-8,11H,9-10H2,1-5H3;1H;1H2/q+1;;/p-1.
What are the key properties of 2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate?
2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate has a molecular weight of 392.28 g/mol, XLogP of -1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium;iodide;hydrate is sourced from PubChem (CID 156698147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).