3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate

C14H21N5O7S — CID 135502809

IUPAC3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate
SMILESC[N+]1=C(N)NC(=O)C1.NCCc1c[nH]c2c(O)c(O)ccc12.O=S(=O)([O-])O
InChIInChI=1S/C10H12N2O2.C4H7N3O.H2O4S/c11-4-3-6-5-12-9-7(6)1-2-8(13)10(9)14;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h1-2,5,12-14H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)
InChIKeyFJFGXWPSHIMHMN-UHFFFAOYSA-N
MW403.42 g/mol
LogP-1.84
Rot. Bonds2

About 3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate

3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate (PubChem CID 135502809) has the molecular formula C14H21N5O7S and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate
PubChem CID135502809
Molecular FormulaC14H21N5O7S
Molecular Weight403.42 g/mol
Exact Mass403.12
IUPAC Name3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate
SMILESC[N+]1=C(N)NC(=O)C1.NCCc1c[nH]c2c(O)c(O)ccc12.O=S(=O)([O-])O
InChIInChI=1S/C10H12N2O2.C4H7N3O.H2O4S/c11-4-3-6-5-12-9-7(6)1-2-8(13)10(9)14;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h1-2,5,12-14H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)
InChIKeyFJFGXWPSHIMHMN-UHFFFAOYSA-N
XLogP-1.84
TPSA217.83 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.42
LogP ≤ 5-1.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate?
The IUPAC name of 3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate (CID 135502809) is 3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate?
The canonical SMILES for 3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate is C[N+]1=C(N)NC(=O)C1.NCCc1c[nH]c2c(O)c(O)ccc12.O=S(=O)([O-])O.
What is the InChIKey of 3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate?
The InChIKey is FJFGXWPSHIMHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C4H7N3O.H2O4S/c11-4-3-6-5-12-9-7(6)1-2-8(13)10(9)14;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h1-2,5,12-14H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4).
What are the key properties of 3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate?
3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate has a molecular weight of 403.42 g/mol, XLogP of -1.84, 2 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indole-6,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate is sourced from PubChem (CID 135502809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).