[2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid

C16H20N2O8S2 — CID 162996184

IUPAC[2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid
SMILESO=S(=O)(O)N=C(Cc1c[nH]c2ccccc12)SCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C16H20N2O8S2/c19-13-11(26-16(22)15(21)14(13)20)7-27-12(18-28(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)
InChIKeyUNJPDKUSINOKDF-UHFFFAOYSA-N
MW432.48 g/mol
LogP-0.56
Rot. Bonds5

About [2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid

[2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid (PubChem CID 162996184) has the molecular formula C16H20N2O8S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid
PubChem CID162996184
Molecular FormulaC16H20N2O8S2
Molecular Weight432.48 g/mol
Exact Mass432.07
IUPAC Name[2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid
SMILESO=S(=O)(O)N=C(Cc1c[nH]c2ccccc12)SCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C16H20N2O8S2/c19-13-11(26-16(22)15(21)14(13)20)7-27-12(18-28(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)
InChIKeyUNJPDKUSINOKDF-UHFFFAOYSA-N
XLogP-0.56
TPSA172.67 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 5-0.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;1H-indol-3-ol
CID 69217007
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849
(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid
CID 91044078
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6570496
[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
CID 125038064
barium(2+);1H-indol-3-ylmethanesulfonic acid
CID 54605499
3-(2-tert-butylsulfonylprop-2-enyl)-1H-indole
CID 13416238
N'-[2-(1H-indol-3-yl)acetyl]-3-methylsulfanylpropanehydrazide
CID 18164303
3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol
CID 159555416
potassium;hydride;1H-indol-3-ol;sulfuric acid
CID 173008142
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
1-(1H-indol-3-ylmethylamino)ethanesulfonic acid
CID 177255984

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid?
The IUPAC name of [2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid (CID 162996184) is [2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid.
What is the SMILES notation for [2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid?
The canonical SMILES for [2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid is O=S(=O)(O)N=C(Cc1c[nH]c2ccccc12)SCC1OC(O)C(O)C(O)C1O.
What is the InChIKey of [2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid?
The InChIKey is UNJPDKUSINOKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O8S2/c19-13-11(26-16(22)15(21)14(13)20)7-27-12(18-28(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25).
What are the key properties of [2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid?
[2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid has a molecular weight of 432.48 g/mol, XLogP of -0.56, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid is sourced from PubChem (CID 162996184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).