3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid

C14H19F2N5O7S — CID 3081266

IUPAC3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid
SMILESCN1CC(=O)N=C1N.NCCc1c[nH]c2c(F)c(O)c(O)c(F)c12.O=S(=O)(O)O
InChIInChI=1S/C10H10F2N2O2.C4H7N3O.H2O4S/c11-6-5-4(1-2-13)3-14-8(5)7(12)10(16)9(6)15;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h3,14-16H,1-2,13H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)
InChIKeyDPIHOKBTEPDNAI-UHFFFAOYSA-N
MW439.40 g/mol
LogP-0.52
Rot. Bonds2

About 3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid

3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid (PubChem CID 3081266) has the molecular formula C14H19F2N5O7S and a molecular weight of 439.40 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid
PubChem CID3081266
Molecular FormulaC14H19F2N5O7S
Molecular Weight439.40 g/mol
Exact Mass439.10
IUPAC Name3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid
SMILESCN1CC(=O)N=C1N.NCCc1c[nH]c2c(F)c(O)c(O)c(F)c12.O=S(=O)(O)O
InChIInChI=1S/C10H10F2N2O2.C4H7N3O.H2O4S/c11-6-5-4(1-2-13)3-14-8(5)7(12)10(16)9(6)15;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h3,14-16H,1-2,13H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)
InChIKeyDPIHOKBTEPDNAI-UHFFFAOYSA-N
XLogP-0.52
TPSA215.56 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 5-0.52
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid?
The IUPAC name of 3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid (CID 3081266) is 3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid.
What is the SMILES notation for 3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid?
The canonical SMILES for 3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid is CN1CC(=O)N=C1N.NCCc1c[nH]c2c(F)c(O)c(O)c(F)c12.O=S(=O)(O)O.
What is the InChIKey of 3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid?
The InChIKey is DPIHOKBTEPDNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O2.C4H7N3O.H2O4S/c11-6-5-4(1-2-13)3-14-8(5)7(12)10(16)9(6)15;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h3,14-16H,1-2,13H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4).
What are the key properties of 3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid?
3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid has a molecular weight of 439.40 g/mol, XLogP of -0.52, 2 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4,7-difluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid is sourced from PubChem (CID 3081266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).