[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate

C15H21N2O4P — CID 169286665

IUPAC[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
SMILESCC1CC(C)N1CCc1c[nH]c2cccc(OP(=O)(O)O)c12
InChIInChI=1S/C15H21N2O4P/c1-10-8-11(2)17(10)7-6-12-9-16-13-4-3-5-14(15(12)13)21-22(18,19)20/h3-5,9-11,16H,6-8H2,1-2H3,(H2,18,19,20)
InChIKeyLHEXMFRRVRXMCO-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.66
Rot. Bonds5

About [3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate

[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate (PubChem CID 169286665) has the molecular formula C15H21N2O4P and a molecular weight of 324.32 g/mol. Its IUPAC name is [3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
PubChem CID169286665
Molecular FormulaC15H21N2O4P
Molecular Weight324.32 g/mol
Exact Mass324.12
IUPAC Name[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
SMILESCC1CC(C)N1CCc1c[nH]c2cccc(OP(=O)(O)O)c12
InChIInChI=1S/C15H21N2O4P/c1-10-8-11(2)17(10)7-6-12-9-16-13-4-3-5-14(15(12)13)21-22(18,19)20/h3-5,9-11,16H,6-8H2,1-2H3,(H2,18,19,20)
InChIKeyLHEXMFRRVRXMCO-UHFFFAOYSA-N
XLogP2.66
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286698
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate
CID 170759995
[3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate
CID 163393984
[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate
CID 168744315
(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine
CID 170760021
2-[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 147653836
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid
CID 156821130
3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-5-methoxy-1H-indole
CID 170277434
[(2S)-1-[2-(4-ethoxy-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]methanol
CID 171079991
[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate
CID 170760007
4-ethoxy-3-ethyl-1H-indole
CID 171816854

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate?
The IUPAC name of [3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate (CID 169286665) is [3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate?
The canonical SMILES for [3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate is CC1CC(C)N1CCc1c[nH]c2cccc(OP(=O)(O)O)c12.
What is the InChIKey of [3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate?
The InChIKey is LHEXMFRRVRXMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2O4P/c1-10-8-11(2)17(10)7-6-12-9-16-13-4-3-5-14(15(12)13)21-22(18,19)20/h3-5,9-11,16H,6-8H2,1-2H3,(H2,18,19,20).
What are the key properties of [3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate?
[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate has a molecular weight of 324.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 169286665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).