5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H20N2O6 — CID 143838620

IUPAC5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCONC(Cc1c[nH]c2ccccc12)C(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H20N2O6/c1-18(2)25-16(22)14(17(23)26-18)15(21)13(20-24-3)8-10-9-19-12-7-5-4-6-11(10)12/h4-7,9,13,19-21H,8H2,1-3H3
InChIKeyUNRZUZOIQOFVEY-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.88
Rot. Bonds5

About 5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 143838620) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID143838620
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCONC(Cc1c[nH]c2ccccc12)C(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H20N2O6/c1-18(2)25-16(22)14(17(23)26-18)15(21)13(20-24-3)8-10-9-19-12-7-5-4-6-11(10)12/h4-7,9,13,19-21H,8H2,1-3H3
InChIKeyUNRZUZOIQOFVEY-UHFFFAOYSA-N
XLogP1.88
TPSA109.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate
CID 90761750
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxyamino]propanoic acid
CID 129192457
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
CID 76748095
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
3-(1H-indol-3-yl)-2-[(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 123578433
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 143838620) is 5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CONC(Cc1c[nH]c2ccccc12)C(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is UNRZUZOIQOFVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-18(2)25-16(22)14(17(23)26-18)15(21)13(20-24-3)8-10-9-19-12-7-5-4-6-11(10)12/h4-7,9,13,19-21H,8H2,1-3H3.
What are the key properties of 5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 360.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 143838620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).