5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one

C17H21N3O7 — CID 17370126

IUPAC5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCOCC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2
InChIInChI=1S/C17H21N3O7/c21-9-16(20(23)24)10-26-17(27-11-16)13-3-1-2-4-14(13)19(15(17)22)12-18-5-7-25-8-6-18/h1-4,21H,5-12H2
InChIKeyGAAKDZLZUCMYGP-UHFFFAOYSA-N
MW379.37 g/mol
LogP-0.47
Rot. Bonds4

About 5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one

5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 17370126) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID17370126
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCOCC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2
InChIInChI=1S/C17H21N3O7/c21-9-16(20(23)24)10-26-17(27-11-16)13-3-1-2-4-14(13)19(15(17)22)12-18-5-7-25-8-6-18/h1-4,21H,5-12H2
InChIKeyGAAKDZLZUCMYGP-UHFFFAOYSA-N
XLogP-0.47
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
CID 4168687
5-ethyl-5-methyl-1'-(morpholin-4-ylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 5036312
1'-(morpholin-4-ylmethyl)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-indole]-2'-one
CID 4187230
1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 2001450
2-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetate
CID 1247232
(2S,4S)-4-[(4-chlorophenoxy)methyl]-1'-(morpholin-4-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 1273808
ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate
CID 1202162
1'-(morpholin-4-ylmethyl)-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 12750664
1,1'''-bis[(3-methylpiperidin-1-yl)methyl]trispiro[indole-3,2'-[1,3]dioxane-5',5''-[1,3]dioxane-2'',3'''-indole]-2,2'''(1H,1'''H)-dione
CID 3954470
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
(3S)-3-[2-(3-aminophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425627
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1419494

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one (CID 17370126) is 5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CN2CCOCC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2.
What is the InChIKey of 5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is GAAKDZLZUCMYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c21-9-16(20(23)24)10-26-17(27-11-16)13-3-1-2-4-14(13)19(15(17)22)12-18-5-7-25-8-6-18/h1-4,21H,5-12H2.
What are the key properties of 5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 379.37 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 17370126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).