1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

C17H14N2O5 — CID 17138887

IUPAC1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C12OCCO2
InChIInChI=1S/C17H14N2O5/c20-16-17(23-9-10-24-17)14-3-1-2-4-15(14)18(16)11-12-5-7-13(8-6-12)19(21)22/h1-8H,9-11H2
InChIKeyXUGQDZLWWZTDMI-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.34
Rot. Bonds3

About 1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 17138887) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID17138887
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C12OCCO2
InChIInChI=1S/C17H14N2O5/c20-16-17(23-9-10-24-17)14-3-1-2-4-15(14)18(16)11-12-5-7-13(8-6-12)19(21)22/h1-8H,9-11H2
InChIKeyXUGQDZLWWZTDMI-UHFFFAOYSA-N
XLogP2.34
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 17138887) is 1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is O=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C12OCCO2.
What is the InChIKey of 1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is XUGQDZLWWZTDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-16-17(23-9-10-24-17)14-3-1-2-4-15(14)18(16)11-12-5-7-13(8-6-12)19(21)22/h1-8H,9-11H2.
What are the key properties of 1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 326.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 17138887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).