2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide

C22H22N4O — CID 53494132

IUPAC2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide
SMILES[O-][N+](CCc1c[nH]c2ccccc12)(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C22H22N4O/c27-26(16-19-7-3-5-12-23-19,17-20-8-4-6-13-24-20)14-11-18-15-25-22-10-2-1-9-21(18)22/h1-10,12-13,15,25H,11,14,16-17H2
InChIKeyAVVZLERUBDNOLA-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.22
Rot. Bonds7

About 2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide

2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide (PubChem CID 53494132) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide
PubChem CID53494132
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide
SMILES[O-][N+](CCc1c[nH]c2ccccc12)(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C22H22N4O/c27-26(16-19-7-3-5-12-23-19,17-20-8-4-6-13-24-20)14-11-18-15-25-22-10-2-1-9-21(18)22/h1-10,12-13,15,25H,11,14,16-17H2
InChIKeyAVVZLERUBDNOLA-UHFFFAOYSA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-yl)-N,N-bis(thiophen-2-ylmethyl)ethanamine oxide
CID 53494268
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893305
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893147
3-[2-(2-chloropyrimidin-4-yl)ethyl]-1H-indole
CID 11253902
3-(1H-indol-3-yl)propylazanium chloride
CID 28988
N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109258682
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium
CID 11336833
2-(1H-indol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 59506885
N-(1H-indol-3-ylmethyl)quinolin-5-amine
CID 60680044
3-[(4-methyl-2-pyridinyl)methyl]-1H-indole
CID 23967759

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide?
The IUPAC name of 2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide (CID 53494132) is 2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide?
The canonical SMILES for 2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide is [O-][N+](CCc1c[nH]c2ccccc12)(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide?
The InChIKey is AVVZLERUBDNOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c27-26(16-19-7-3-5-12-23-19,17-20-8-4-6-13-24-20)14-11-18-15-25-22-10-2-1-9-21(18)22/h1-10,12-13,15,25H,11,14,16-17H2.
What are the key properties of 2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide?
2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide has a molecular weight of 358.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine oxide is sourced from PubChem (CID 53494132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).