[1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate

C13H18N2O4S — CID 178146608

IUPAC[1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate
SMILESC[C@H](Cn1ccc2cc(OS(=O)(=O)O)ccc21)N(C)C
InChIInChI=1S/C13H18N2O4S/c1-10(14(2)3)9-15-7-6-11-8-12(4-5-13(11)15)19-20(16,17)18/h4-8,10H,9H2,1-3H3,(H,16,17,18)/t10-/m1/s1
InChIKeyAEKIIDLABPOPQB-SNVBAGLBSA-N
MW298.36 g/mol
LogP1.77
Rot. Bonds5

About [1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate

[1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate (PubChem CID 178146608) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is [1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate
PubChem CID178146608
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name[1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate
SMILESC[C@H](Cn1ccc2cc(OS(=O)(=O)O)ccc21)N(C)C
InChIInChI=1S/C13H18N2O4S/c1-10(14(2)3)9-15-7-6-11-8-12(4-5-13(11)15)19-20(16,17)18/h4-8,10H,9H2,1-3H3,(H,16,17,18)/t10-/m1/s1
InChIKeyAEKIIDLABPOPQB-SNVBAGLBSA-N
XLogP1.77
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-deuterio-1-(5-methoxyindol-1-yl)-N,N-dimethylpropan-2-amine
CID 168762111
5-methoxy-1-(2-methylbutyl)indole
CID 116619323
(2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid
CID 175898869
(2R)-2-deuterio-1-(5-methoxyindol-1-yl)-N,N-dimethylpropan-2-amine
CID 168762038
1-indol-1-yl-N,N-dimethylpropan-2-amine
CID 154694251
1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate
CID 10684389
1-(2,2-diethoxyethyl)-5-propan-2-yloxyindole
CID 80649265
1-(2-methylbutyl)-5-propoxyindole
CID 116625570
N-methyl-N-propan-2-yl-2-(5-propoxyindol-1-yl)acetamide
CID 116625664
N-[(5-methoxyindol-1-yl)methyl]-N-propan-2-ylpropan-2-amine
CID 46704016
(2R)-1-(6-bromoindol-1-yl)-N,N-dimethylpropan-2-amine
CID 57060481
2-hydroxy-3-(5-methoxyindol-1-yl)propanal
CID 145175310

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate?
The IUPAC name of [1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate (CID 178146608) is [1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate.
What is the SMILES notation for [1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate?
The canonical SMILES for [1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate is C[C@H](Cn1ccc2cc(OS(=O)(=O)O)ccc21)N(C)C.
What is the InChIKey of [1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate?
The InChIKey is AEKIIDLABPOPQB-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10(14(2)3)9-15-7-6-11-8-12(4-5-13(11)15)19-20(16,17)18/h4-8,10H,9H2,1-3H3,(H,16,17,18)/t10-/m1/s1.
What are the key properties of [1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate?
[1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate has a molecular weight of 298.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate is sourced from PubChem (CID 178146608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).