dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium

C12H18N2O4P+ — CID 160527949

IUPACdimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
SMILESC[NH+](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)/p+1
InChIKeyQVDSEJDULKLHCG-UHFFFAOYSA-O
MW285.26 g/mol
LogP0.33
Rot. Bonds5

About dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium

dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium (PubChem CID 160527949) has the molecular formula C12H18N2O4P+ and a molecular weight of 285.26 g/mol. Its IUPAC name is dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
PubChem CID160527949
Molecular FormulaC12H18N2O4P+
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Namedimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
SMILESC[NH+](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)/p+1
InChIKeyQVDSEJDULKLHCG-UHFFFAOYSA-O
XLogP0.33
TPSA86.99 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 147653836
[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286665
dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800447
[3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286698
2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 169186156
2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate
CID 166128427
dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800442
2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 176800426
bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate
CID 170759995
[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate
CID 168744315
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid
CID 156821130
4-ethoxy-3-ethyl-1H-indole
CID 171816854

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium?
The IUPAC name of dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium (CID 160527949) is dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium.
What is the SMILES notation for dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium?
The canonical SMILES for dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium is C[NH+](C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12.
What is the InChIKey of dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium?
The InChIKey is QVDSEJDULKLHCG-UHFFFAOYSA-O. 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.
What are the key properties of dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium?
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium has a molecular weight of 285.26 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium is sourced from PubChem (CID 160527949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).