3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid

C14H21N5O7S — CID 137321892

IUPAC3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid
SMILESNCCc1c[nH]c2cc(O)c(O)cc12.O=S(=O)(O)O.[H]/N=C1/NC(=O)CN1C
InChIInChI=1S/C10H12N2O2.C4H7N3O.H2O4S/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8;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)
InChIKeyUGTUOBCWMROLQG-UHFFFAOYSA-N
MW403.42 g/mol
LogP-0.59
Rot. Bonds2

About 3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid

3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid (PubChem CID 137321892) has the molecular formula C14H21N5O7S and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid
PubChem CID137321892
Molecular FormulaC14H21N5O7S
Molecular Weight403.42 g/mol
Exact Mass403.12
IUPAC Name3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid
SMILESNCCc1c[nH]c2cc(O)c(O)cc12.O=S(=O)(O)O.[H]/N=C1/NC(=O)CN1C
InChIInChI=1S/C10H12N2O2.C4H7N3O.H2O4S/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8;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)
InChIKeyUGTUOBCWMROLQG-UHFFFAOYSA-N
XLogP-0.59
TPSA213.06 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid with MolForge

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Related Compounds

2-imino-1-methylimidazolidin-4-one;2-(5-methoxy-1H-indol-3-yl)ethanamine;sulfuric acid
CID 173016004
3-(2-aminoethyl)-4-fluoro-1H-indole-5,6-diol;2-amino-3-methyl-4H-imidazol-5-one;sulfuric acid
CID 3081241
3-(2-aminoethyl)-1H-indol-5-ol;sulfamide
CID 67549652
3-(2-aminoethyl)-1H-indole-5,7-diol;2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;hydrogen sulfate
CID 135502808
2-imino-1-methylimidazolidin-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173279567
oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
2-(6-fluoro-1H-indol-3-yl)ethanamine;hydron
CID 121393685
2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethanamine
CID 11358502
3-(2-aminoethyl)-N,N-dimethyl-1H-indol-5-amine;methane;hydrochloride
CID 20976500
5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-methylimidazolidine-2,4-dione
CID 10469232
2-[5-(2-methylimidazol-1-yl)-1H-indol-3-yl]ethanamine
CID 10331876

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid?
The IUPAC name of 3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid (CID 137321892) is 3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid?
The canonical SMILES for 3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid is NCCc1c[nH]c2cc(O)c(O)cc12.O=S(=O)(O)O.[H]/N=C1/NC(=O)CN1C.
What is the InChIKey of 3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid?
The InChIKey is UGTUOBCWMROLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C4H7N3O.H2O4S/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8;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-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid?
3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid has a molecular weight of 403.42 g/mol, XLogP of -0.59, 2 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indole-5,6-diol;2-imino-1-methylimidazolidin-4-one;sulfuric acid is sourced from PubChem (CID 137321892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).