[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate

C12H16N2O4P- — CID 168744315

IUPAC[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate
SMILES[2H]C([2H])(c1c[nH]c2cccc(OP(=O)([O-])O)c12)C([2H])([2H])N(C)C
InChIInChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1/i6D2,7D2
InChIKeyQVDSEJDULKLHCG-KXGHAPEVSA-M
MW287.27 g/mol
LogP1.11
Rot. Bonds5

About [3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate

[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate (PubChem CID 168744315) has the molecular formula C12H16N2O4P- and a molecular weight of 287.27 g/mol. Its IUPAC name is [3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate.

Molecular Properties

Compound Name[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate
PubChem CID168744315
Molecular FormulaC12H16N2O4P-
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate
SMILES[2H]C([2H])(c1c[nH]c2cccc(OP(=O)([O-])O)c12)C([2H])([2H])N(C)C
InChIInChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1/i6D2,7D2
InChIKeyQVDSEJDULKLHCG-KXGHAPEVSA-M
XLogP1.11
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;1,1,2,2-tetradeuterio-2-(4-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 163558839
[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780401
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
[3-[1,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780395
[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid
CID 156821130
[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286665
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651508
3-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-1H-indol-4-ol
CID 71748984
[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651519
4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 176651526
bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate
CID 170759995

Frequently Asked Questions

What is the IUPAC name of [3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate?
The IUPAC name of [3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate (CID 168744315) is [3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate.
What is the SMILES notation for [3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate?
The canonical SMILES for [3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate is [2H]C([2H])(c1c[nH]c2cccc(OP(=O)([O-])O)c12)C([2H])([2H])N(C)C.
What is the InChIKey of [3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate?
The InChIKey is QVDSEJDULKLHCG-KXGHAPEVSA-M. The full InChI is InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1/i6D2,7D2.
What are the key properties of [3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate?
[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate has a molecular weight of 287.27 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate is sourced from PubChem (CID 168744315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).