3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate

C14H23N5O7S — CID 137244785

IUPAC3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate
SMILESNCCc1c[nH]c2ccc(O)cc12.O.O=S(=O)(O)O.[H]/N=C1/NC(=O)CN1C
InChIInChI=1S/C10H12N2O.C4H7N3O.H2O4S.H2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7-2-3(8)6-4(7)5;1-5(2,3)4;/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4);1H2
InChIKeyBKCXVJIGPVULPX-UHFFFAOYSA-N
MW405.43 g/mol
LogP-1.12
Rot. Bonds2

About 3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate

3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate (PubChem CID 137244785) has the molecular formula C14H23N5O7S and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate
PubChem CID137244785
Molecular FormulaC14H23N5O7S
Molecular Weight405.43 g/mol
Exact Mass405.13
IUPAC Name3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate
SMILESNCCc1c[nH]c2ccc(O)cc12.O.O=S(=O)(O)O.[H]/N=C1/NC(=O)CN1C
InChIInChI=1S/C10H12N2O.C4H7N3O.H2O4S.H2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7-2-3(8)6-4(7)5;1-5(2,3)4;/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4);1H2
InChIKeyBKCXVJIGPVULPX-UHFFFAOYSA-N
XLogP-1.12
TPSA224.33 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 5-1.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate?
The IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate (CID 137244785) is 3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate?
The canonical SMILES for 3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate is NCCc1c[nH]c2ccc(O)cc12.O.O=S(=O)(O)O.[H]/N=C1/NC(=O)CN1C.
What is the InChIKey of 3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate?
The InChIKey is BKCXVJIGPVULPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C4H7N3O.H2O4S.H2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7-2-3(8)6-4(7)5;1-5(2,3)4;/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4);1H2.
What are the key properties of 3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate?
3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate has a molecular weight of 405.43 g/mol, XLogP of -1.12, 2 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indol-5-ol;2-imino-1-methylimidazolidin-4-one;sulfuric acid;hydrate is sourced from PubChem (CID 137244785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).