(3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one

C13H8ClNOS — CID 963022

IUPAC(3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C\c1cccs1
InChIInChI=1S/C13H8ClNOS/c14-8-3-4-10-11(7-9-2-1-5-17-9)13(16)15-12(10)6-8/h1-7H,(H,15,16)/b11-7+
InChIKeyXFGQUYKBNYCOGZ-YRNVUSSQSA-N
MW261.73 g/mol
LogP3.89
Rot. Bonds1

About (3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one

(3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one (PubChem CID 963022) has the molecular formula C13H8ClNOS and a molecular weight of 261.73 g/mol. Its IUPAC name is (3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
PubChem CID963022
Molecular FormulaC13H8ClNOS
Molecular Weight261.73 g/mol
Exact Mass261.00
IUPAC Name(3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C\c1cccs1
InChIInChI=1S/C13H8ClNOS/c14-8-3-4-10-11(7-9-2-1-5-17-9)13(16)15-12(10)6-8/h1-7H,(H,15,16)/b11-7+
InChIKeyXFGQUYKBNYCOGZ-YRNVUSSQSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one (CID 963022) is (3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2/C1=C\c1cccs1.
What is the InChIKey of (3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is XFGQUYKBNYCOGZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H8ClNOS/c14-8-3-4-10-11(7-9-2-1-5-17-9)13(16)15-12(10)6-8/h1-7H,(H,15,16)/b11-7+.
What are the key properties of (3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
(3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 261.73 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 963022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).