[3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate

C14H19N2O4P — CID 163393984

IUPAC[3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate
SMILES[2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])C(c2c[nH]c3cccc(OP(=O)(O)O)c23)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C14H19N2O4P/c1-16-7-5-10(6-8-16)11-9-15-12-3-2-4-13(14(11)12)20-21(17,18)19/h2-4,9-10,15H,5-8H2,1H3,(H2,17,18,19)/i1D3,5D2,6D2,7D2,8D2
InChIKeyRCERINIXQUJUKF-NTAJKZOPSA-N
MW321.36 g/mol
LogP2.45
Rot. Bonds4

About [3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate

[3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate (PubChem CID 163393984) has the molecular formula C14H19N2O4P and a molecular weight of 321.36 g/mol. Its IUPAC name is [3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate
PubChem CID163393984
Molecular FormulaC14H19N2O4P
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Name[3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate
SMILES[2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])C(c2c[nH]c3cccc(OP(=O)(O)O)c23)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C14H19N2O4P/c1-16-7-5-10(6-8-16)11-9-15-12-3-2-4-13(14(11)12)20-21(17,18)19/h2-4,9-10,15H,5-8H2,1H3,(H2,17,18,19)/i1D3,5D2,6D2,7D2,8D2
InChIKeyRCERINIXQUJUKF-NTAJKZOPSA-N
XLogP2.45
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.45
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-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286665
3-(2,2,5,5-tetradeuterio-1-methylpyrrolidin-3-yl)-1H-indol-4-ol
CID 163393959
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
[3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286698
2-[4-(4-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 141141562
(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine
CID 170760021
bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate
CID 170759980
ethyl 2-[(3-cyclopentyl-1H-indol-4-yl)oxy]acetate
CID 71736777
bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate
CID 170759995
(2,3-diiodophenyl) dihydrogen phosphate
CID 154366629
[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate
CID 168744315
(3-fluoro-2-methylphenyl) dihydrogen phosphate
CID 122607374

Frequently Asked Questions

What is the IUPAC name of [3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate?
The IUPAC name of [3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate (CID 163393984) is [3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate?
The canonical SMILES for [3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate is [2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])C(c2c[nH]c3cccc(OP(=O)(O)O)c23)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of [3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate?
The InChIKey is RCERINIXQUJUKF-NTAJKZOPSA-N. The full InChI is InChI=1S/C14H19N2O4P/c1-16-7-5-10(6-8-16)11-9-15-12-3-2-4-13(14(11)12)20-21(17,18)19/h2-4,9-10,15H,5-8H2,1H3,(H2,17,18,19)/i1D3,5D2,6D2,7D2,8D2.
What are the key properties of [3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate?
[3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate has a molecular weight of 321.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-yl]-1H-indol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 163393984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).