1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one

C18H16N2O7 — CID 6616065

IUPAC1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCc1cc(C(=O)CN2C(=O)C3(OCCO3)c3cc([N+](=O)[O-])ccc32)c(C)o1
InChIInChI=1S/C18H16N2O7/c1-10-7-13(11(2)27-10)16(21)9-19-15-4-3-12(20(23)24)8-14(15)18(17(19)22)25-5-6-26-18/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyOYZMYCJPRHQPJZ-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.23
Rot. Bonds4

About 1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one

1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 6616065) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is 1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID6616065
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCc1cc(C(=O)CN2C(=O)C3(OCCO3)c3cc([N+](=O)[O-])ccc32)c(C)o1
InChIInChI=1S/C18H16N2O7/c1-10-7-13(11(2)27-10)16(21)9-19-15-4-3-12(20(23)24)8-14(15)18(17(19)22)25-5-6-26-18/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyOYZMYCJPRHQPJZ-UHFFFAOYSA-N
XLogP2.23
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 3320007
1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 142598896
1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione
CID 43321283
2-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetate
CID 1247232
2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
CID 40676199
5'-methyl-1'-prop-2-enylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 690354
3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one
CID 141173912
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
1-[(4-chlorophenyl)methyl]-3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 12004138
(2,5-dimethylfuran-3-yl)-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]methanone
CID 55848991
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 6616065) is 1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one is Cc1cc(C(=O)CN2C(=O)C3(OCCO3)c3cc([N+](=O)[O-])ccc32)c(C)o1.
What is the InChIKey of 1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is OYZMYCJPRHQPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-10-7-13(11(2)27-10)16(21)9-19-15-4-3-12(20(23)24)8-14(15)18(17(19)22)25-5-6-26-18/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 372.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 6616065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).