[1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium

C20H22N3O+ — CID 8024932

IUPAC[1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium
SMILESN#CCCn1cc(C[NH2+]CCOc2ccccc2)c2ccccc21
InChIInChI=1S/C20H21N3O/c21-11-6-13-23-16-17(19-9-4-5-10-20(19)23)15-22-12-14-24-18-7-2-1-3-8-18/h1-5,7-10,16,22H,6,12-15H2/p+1
InChIKeyPETNCZNXLWMKMZ-UHFFFAOYSA-O
MW320.42 g/mol
LogP2.70
Rot. Bonds8

About [1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium

[1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium (PubChem CID 8024932) has the molecular formula C20H22N3O+ and a molecular weight of 320.42 g/mol. Its IUPAC name is [1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name[1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium
PubChem CID8024932
Molecular FormulaC20H22N3O+
Molecular Weight320.42 g/mol
Exact Mass320.18
IUPAC Name[1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium
SMILESN#CCCn1cc(C[NH2+]CCOc2ccccc2)c2ccccc21
InChIInChI=1S/C20H21N3O/c21-11-6-13-23-16-17(19-9-4-5-10-20(19)23)15-22-12-14-24-18-7-2-1-3-8-18/h1-5,7-10,16,22H,6,12-15H2/p+1
InChIKeyPETNCZNXLWMKMZ-UHFFFAOYSA-O
XLogP2.70
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-cyanopropyl)indol-3-yl]acetic acid
CID 28599811
3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid
CID 28600015
[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methanol
CID 66399919
2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile
CID 30234194
3-(1-hydroxythiolan-1-yl)-1-(2-phenoxyethyl)indole
CID 163442021
2-[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]ethylazanium
CID 149136552
2-(1-but-3-ynylindol-3-yl)acetic acid
CID 63655086
1-[1-(2-phenoxyethyl)indol-3-yl]propan-1-one
CID 955267
2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 827856
3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
CID 55430741
[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
CID 1324805
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate
CID 55311106

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium?
The IUPAC name of [1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium (CID 8024932) is [1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for [1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium?
The canonical SMILES for [1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium is N#CCCn1cc(C[NH2+]CCOc2ccccc2)c2ccccc21.
What is the InChIKey of [1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium?
The InChIKey is PETNCZNXLWMKMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O/c21-11-6-13-23-16-17(19-9-4-5-10-20(19)23)15-22-12-14-24-18-7-2-1-3-8-18/h1-5,7-10,16,22H,6,12-15H2/p+1.
What are the key properties of [1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium?
[1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium has a molecular weight of 320.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 8024932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).