[3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate

C20H29N2O4P — CID 166770619

IUPAC[3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate
SMILESCCC1CC2CCC1C(c1[nH]c3cccc(OP(=O)(O)O)c3c1CCN)C2
InChIInChI=1S/C20H29N2O4P/c1-2-13-10-12-6-7-14(13)16(11-12)20-15(8-9-21)19-17(22-20)4-3-5-18(19)26-27(23,24)25/h3-5,12-14,16,22H,2,6-11,21H2,1H3,(H2,23,24,25)
InChIKeyACVDJJBDCUHYPN-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.07
Rot. Bonds6

About [3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate

[3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate (PubChem CID 166770619) has the molecular formula C20H29N2O4P and a molecular weight of 392.44 g/mol. Its IUPAC name is [3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate
PubChem CID166770619
Molecular FormulaC20H29N2O4P
Molecular Weight392.44 g/mol
Exact Mass392.19
IUPAC Name[3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate
SMILESCCC1CC2CCC1C(c1[nH]c3cccc(OP(=O)(O)O)c3c1CCN)C2
InChIInChI=1S/C20H29N2O4P/c1-2-13-10-12-6-7-14(13)16(11-12)20-15(8-9-21)19-17(22-20)4-3-5-18(19)26-27(23,24)25/h3-5,12-14,16,22H,2,6-11,21H2,1H3,(H2,23,24,25)
InChIKeyACVDJJBDCUHYPN-UHFFFAOYSA-N
XLogP4.07
TPSA108.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate
CID 166727431
[3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286698
[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286665
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
[3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 167375820
methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate
CID 173225907
2-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-3-ethoxyphenyl]ethanamine
CID 79562530
2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
CID 110190393
(2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate
CID 151945597
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
[8-[2-(dimethylamino)ethyl]naphthalen-1-yl] dihydrogen phosphate
CID 178091436

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate?
The IUPAC name of [3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate (CID 166770619) is [3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate.
What is the SMILES notation for [3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate?
The canonical SMILES for [3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate is CCC1CC2CCC1C(c1[nH]c3cccc(OP(=O)(O)O)c3c1CCN)C2.
What is the InChIKey of [3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate?
The InChIKey is ACVDJJBDCUHYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N2O4P/c1-2-13-10-12-6-7-14(13)16(11-12)20-15(8-9-21)19-17(22-20)4-3-5-18(19)26-27(23,24)25/h3-5,12-14,16,22H,2,6-11,21H2,1H3,(H2,23,24,25).
What are the key properties of [3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate?
[3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate has a molecular weight of 392.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-2-(6-ethyl-2-bicyclo[2.2.2]octanyl)-1H-indol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 166770619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).