[3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate

C13H19N2O4P — CID 29101

IUPAC[3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate
SMILESCN(C)CCc1cn(C)c2cccc(OP(=O)(O)O)c12
InChIInChI=1S/C13H19N2O4P/c1-14(2)8-7-10-9-15(3)11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18)
InChIKeyIXYYGDKANFIKTQ-UHFFFAOYSA-N
MW298.28 g/mol
LogP1.75
Rot. Bonds5

About [3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate

[3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate (PubChem CID 29101) has the molecular formula C13H19N2O4P and a molecular weight of 298.28 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate
PubChem CID29101
Molecular FormulaC13H19N2O4P
Molecular Weight298.28 g/mol
Exact Mass298.11
IUPAC Name[3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate
SMILESCN(C)CCc1cn(C)c2cccc(OP(=O)(O)O)c12
InChIInChI=1S/C13H19N2O4P/c1-14(2)8-7-10-9-15(3)11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18)
InChIKeyIXYYGDKANFIKTQ-UHFFFAOYSA-N
XLogP1.75
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate (CID 29101) is [3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate is CN(C)CCc1cn(C)c2cccc(OP(=O)(O)O)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate?
The InChIKey is IXYYGDKANFIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O4P/c1-14(2)8-7-10-9-15(3)11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18).
What are the key properties of [3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate?
[3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate has a molecular weight of 298.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-1-methylindol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 29101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).