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

C17H25N2O4P — CID 169286698

IUPAC[3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
SMILESCCC1CN(CCc2c[nH]c3cccc(OP(=O)(O)O)c23)C1CC
InChIInChI=1S/C17H25N2O4P/c1-3-12-11-19(15(12)4-2)9-8-13-10-18-14-6-5-7-16(17(13)14)23-24(20,21)22/h5-7,10,12,15,18H,3-4,8-9,11H2,1-2H3,(H2,20,21,22)
InChIKeyCRNKYEUDFANZKL-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.30
Rot. Bonds7

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

[3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate (PubChem CID 169286698) has the molecular formula C17H25N2O4P and a molecular weight of 352.37 g/mol. Its IUPAC name is [3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
PubChem CID169286698
Molecular FormulaC17H25N2O4P
Molecular Weight352.37 g/mol
Exact Mass352.16
IUPAC Name[3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
SMILESCCC1CN(CCc2c[nH]c3cccc(OP(=O)(O)O)c23)C1CC
InChIInChI=1S/C17H25N2O4P/c1-3-12-11-19(15(12)4-2)9-8-13-10-18-14-6-5-7-16(17(13)14)23-24(20,21)22/h5-7,10,12,15,18H,3-4,8-9,11H2,1-2H3,(H2,20,21,22)
InChIKeyCRNKYEUDFANZKL-UHFFFAOYSA-N
XLogP3.30
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.30
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-ol
CID 169286708
[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286665
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
[(2S)-1-[2-(4-ethoxy-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]methanol
CID 171079991
2-[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 147653836
4-ethoxy-3-ethyl-1H-indole
CID 171816854
[3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate
CID 163393984
(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine
CID 170760021
2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545
2-(4-ethoxy-1H-indol-3-yl)-1-[(3S)-3-ethoxypyrrolidin-1-yl]ethanone
CID 136586906
(2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate
CID 166727431

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate?
The IUPAC name of [3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate (CID 169286698) is [3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate?
The canonical SMILES for [3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate is CCC1CN(CCc2c[nH]c3cccc(OP(=O)(O)O)c23)C1CC.
What is the InChIKey of [3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate?
The InChIKey is CRNKYEUDFANZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N2O4P/c1-3-12-11-19(15(12)4-2)9-8-13-10-18-14-6-5-7-16(17(13)14)23-24(20,21)22/h5-7,10,12,15,18H,3-4,8-9,11H2,1-2H3,(H2,20,21,22).
What are the key properties of [3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate?
[3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate has a molecular weight of 352.37 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 169286698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).