3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one

C18H15NO4 — CID 73021011

IUPAC3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one
SMILESCCOc1ccc2c(c1)NC(=O)C2=Cc1cccc2c1OCO2
InChIInChI=1S/C18H15NO4/c1-2-21-12-6-7-13-14(18(20)19-15(13)9-12)8-11-4-3-5-16-17(11)23-10-22-16/h3-9H,2,10H2,1H3,(H,19,20)
InChIKeyZZMSDHVMJGGRRP-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.31
Rot. Bonds3

About 3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one

3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one (PubChem CID 73021011) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one
PubChem CID73021011
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one
SMILESCCOc1ccc2c(c1)NC(=O)C2=Cc1cccc2c1OCO2
InChIInChI=1S/C18H15NO4/c1-2-21-12-6-7-13-14(18(20)19-15(13)9-12)8-11-4-3-5-16-17(11)23-10-22-16/h3-9H,2,10H2,1H3,(H,19,20)
InChIKeyZZMSDHVMJGGRRP-UHFFFAOYSA-N
XLogP3.31
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one (CID 73021011) is 3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one is CCOc1ccc2c(c1)NC(=O)C2=Cc1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one?
The InChIKey is ZZMSDHVMJGGRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-2-21-12-6-7-13-14(18(20)19-15(13)9-12)8-11-4-3-5-16-17(11)23-10-22-16/h3-9H,2,10H2,1H3,(H,19,20).
What are the key properties of 3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one?
3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one has a molecular weight of 309.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one is sourced from PubChem (CID 73021011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).