(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one

C16H11NO3 — CID 964069

IUPAC(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO3/c18-16-12(11-3-1-2-4-13(11)17-16)7-10-5-6-14-15(8-10)20-9-19-14/h1-8H,9H2,(H,17,18)/b12-7-
InChIKeyUBOQMVKWCXXWIP-GHXNOFRVSA-N
MW265.27 g/mol
LogP2.91
Rot. Bonds1

About (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one (PubChem CID 964069) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
PubChem CID964069
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO3/c18-16-12(11-3-1-2-4-13(11)17-16)7-10-5-6-14-15(8-10)20-9-19-14/h1-8H,9H2,(H,17,18)/b12-7-
InChIKeyUBOQMVKWCXXWIP-GHXNOFRVSA-N
XLogP2.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one (CID 964069) is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccccc2/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one?
The InChIKey is UBOQMVKWCXXWIP-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H11NO3/c18-16-12(11-3-1-2-4-13(11)17-16)7-10-5-6-14-15(8-10)20-9-19-14/h1-8H,9H2,(H,17,18)/b12-7-.
What are the key properties of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one?
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one has a molecular weight of 265.27 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 964069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).