5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one

C15H12ClNOS — CID 57112017

IUPAC5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(CCCl)cc2C1=Cc1cccs1
InChIInChI=1S/C15H12ClNOS/c16-6-5-10-3-4-14-12(8-10)13(15(18)17-14)9-11-2-1-7-19-11/h1-4,7-9H,5-6H2,(H,17,18)
InChIKeyDRTHZJYGDLQFJV-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.02
Rot. Bonds3

About 5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one

5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one (PubChem CID 57112017) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
PubChem CID57112017
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(CCCl)cc2C1=Cc1cccs1
InChIInChI=1S/C15H12ClNOS/c16-6-5-10-3-4-14-12(8-10)13(15(18)17-14)9-11-2-1-7-19-11/h1-4,7-9H,5-6H2,(H,17,18)
InChIKeyDRTHZJYGDLQFJV-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of 5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one (CID 57112017) is 5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for 5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for 5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(CCCl)cc2C1=Cc1cccs1.
What is the InChIKey of 5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is DRTHZJYGDLQFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-6-5-10-3-4-14-12(8-10)13(15(18)17-14)9-11-2-1-7-19-11/h1-4,7-9H,5-6H2,(H,17,18).
What are the key properties of 5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 289.79 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 57112017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).