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

C14H21N5O7S — CID 135502808

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

3-(2-aminoethyl)-1H-indole-5,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate (PubChem CID 135502808) has the molecular formula C14H21N5O7S and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indole-5,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate.

Molecular Properties

• Compound Name: 3-(2-aminoethyl)-1H-indole-5,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate
• PubChem CID: 135502808
• Molecular Formula: C14H21N5O7S
• Molecular Weight: 403.42 g/mol
• Exact Mass: 403.12
• IUPAC Name: 3-(2-aminoethyl)-1H-indole-5,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate
• SMILES: C[N+]1=C(N)NC(=O)C1.NCCc1c[nH]c2c(O)cc(O)cc12.O=S(=O)([O-])O
• InChI: InChI=1S/C10H12N2O2.C4H7N3O.H2O4S/c11-2-1-6-5-12-10-8(6)3-7(13)4-9(10)14;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h3-5,12-14H,1-2,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)
• InChIKey: BXYXUOWJXUUTQZ-UHFFFAOYSA-N
• XLogP: -1.84
• TPSA: 217.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.42
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indole-5,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate?

The IUPAC name of 3-(2-aminoethyl)-1H-indole-5,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate (CID 135502808) is 3-(2-aminoethyl)-1H-indole-5,7-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-5,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate?

The canonical SMILES for 3-(2-aminoethyl)-1H-indole-5,7-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)cc(O)cc12.O=S(=O)([O-])O.

What is the InChIKey of 3-(2-aminoethyl)-1H-indole-5,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate?

The InChIKey is BXYXUOWJXUUTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C4H7N3O.H2O4S/c11-2-1-6-5-12-10-8(6)3-7(13)4-9(10)14;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h3-5,12-14H,1-2,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4).

What are the key properties of 3-(2-aminoethyl)-1H-indole-5,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate?

3-(2-aminoethyl)-1H-indole-5,7-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-5,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate is sourced from PubChem (CID 135502808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).