(3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one

C16H9Cl2NO3 — CID 9185747

IUPAC(3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H9Cl2NO3/c17-9-1-2-10-11(16(20)19-13(10)6-9)3-8-4-12(18)15-14(5-8)21-7-22-15/h1-6H,7H2,(H,19,20)/b11-3+
InChIKeyXKDCOVVTZPBMQI-QDEBKDIKSA-N
MW334.16 g/mol
LogP4.21
Rot. Bonds1

About (3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one (PubChem CID 9185747) has the molecular formula C16H9Cl2NO3 and a molecular weight of 334.16 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one
PubChem CID9185747
Molecular FormulaC16H9Cl2NO3
Molecular Weight334.16 g/mol
Exact Mass333.00
IUPAC Name(3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H9Cl2NO3/c17-9-1-2-10-11(16(20)19-13(10)6-9)3-8-4-12(18)15-14(5-8)21-7-22-15/h1-6H,7H2,(H,19,20)/b11-3+
InChIKeyXKDCOVVTZPBMQI-QDEBKDIKSA-N
XLogP4.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 54.21
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 (3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one (CID 9185747) is (3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2/C1=C\c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one?
The InChIKey is XKDCOVVTZPBMQI-QDEBKDIKSA-N. The full InChI is InChI=1S/C16H9Cl2NO3/c17-9-1-2-10-11(16(20)19-13(10)6-9)3-8-4-12(18)15-14(5-8)21-7-22-15/h1-6H,7H2,(H,19,20)/b11-3+.
What are the key properties of (3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one has a molecular weight of 334.16 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 9185747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).