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

C12H17N2O4P — CID 10624

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate
SMILESCN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
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)
InChIKeyQVDSEJDULKLHCG-UHFFFAOYSA-N
MW284.25 g/mol
LogP1.74
Rot. Bonds5

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

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate (PubChem CID 10624) has the molecular formula C12H17N2O4P and a molecular weight of 284.25 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate
PubChem CID10624
Molecular FormulaC12H17N2O4P
Molecular Weight284.25 g/mol
Exact Mass284.09
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate
SMILESCN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
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)
InChIKeyQVDSEJDULKLHCG-UHFFFAOYSA-N
XLogP1.74
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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]-1H-indol-4-yl] dihydrogen phosphate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate (CID 10624) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate is CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate?
The InChIKey is QVDSEJDULKLHCG-UHFFFAOYSA-N. 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).
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate?
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate has a molecular weight of 284.25 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 10624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).