2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium

C20H23N2O+ — CID 11336833

IUPAC2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium
SMILESC[N+](C)(CCc1c[nH]c2ccccc12)CC(=O)c1ccccc1
InChIInChI=1S/C20H23N2O/c1-22(2,15-20(23)16-8-4-3-5-9-16)13-12-17-14-21-19-11-7-6-10-18(17)19/h3-11,14,21H,12-13,15H2,1-2H3/q+1
InChIKeyKAZDUECTHYLNGJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.67
Rot. Bonds6

About 2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium

2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium (PubChem CID 11336833) has the molecular formula C20H23N2O+ and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium.

Molecular Properties

Compound Name2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium
PubChem CID11336833
Molecular FormulaC20H23N2O+
Molecular Weight307.42 g/mol
Exact Mass307.18
IUPAC Name2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium
SMILESC[N+](C)(CCc1c[nH]c2ccccc12)CC(=O)c1ccccc1
InChIInChI=1S/C20H23N2O/c1-22(2,15-20(23)16-8-4-3-5-9-16)13-12-17-14-21-19-11-7-6-10-18(17)19/h3-11,14,21H,12-13,15H2,1-2H3/q+1
InChIKeyKAZDUECTHYLNGJ-UHFFFAOYSA-N
XLogP3.67
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-indol-3-yl)-1-phenylbutan-1-one
CID 101437539
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
CID 2774234
N-[2-(1H-indol-3-yl)ethyl]benzohydrazide
CID 151440969
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
N'-[3-(1H-indol-3-yl)propanoyl]benzohydrazide
CID 2086054
3-(1H-indol-3-yl)propanoyloxidanium
CID 142492757
2-(1H-indol-3-yl)ethanol;nitrous acid
CID 162624024
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
bis[4-[2-(1H-indol-3-yl)ethyl]phenyl]methanone
CID 91093763

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium?
The IUPAC name of 2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium (CID 11336833) is 2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium.
What is the SMILES notation for 2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium?
The canonical SMILES for 2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium is C[N+](C)(CCc1c[nH]c2ccccc12)CC(=O)c1ccccc1.
What is the InChIKey of 2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium?
The InChIKey is KAZDUECTHYLNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O/c1-22(2,15-20(23)16-8-4-3-5-9-16)13-12-17-14-21-19-11-7-6-10-18(17)19/h3-11,14,21H,12-13,15H2,1-2H3/q+1.
What are the key properties of 2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium?
2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium has a molecular weight of 307.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium is sourced from PubChem (CID 11336833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).