5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one

C17H13Cl2NO — CID 57299624

IUPAC5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(CCCl)cc2C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2NO/c18-8-7-12-3-6-16-14(9-12)15(17(21)20-16)10-11-1-4-13(19)5-2-11/h1-6,9-10H,7-8H2,(H,20,21)
InChIKeyWHBUJHDIOCPFMV-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.61
Rot. Bonds3

About 5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one

5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one (PubChem CID 57299624) has the molecular formula C17H13Cl2NO and a molecular weight of 318.20 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
PubChem CID57299624
Molecular FormulaC17H13Cl2NO
Molecular Weight318.20 g/mol
Exact Mass317.04
IUPAC Name5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(CCCl)cc2C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2NO/c18-8-7-12-3-6-16-14(9-12)15(17(21)20-16)10-11-1-4-13(19)5-2-11/h1-6,9-10H,7-8H2,(H,20,21)
InChIKeyWHBUJHDIOCPFMV-UHFFFAOYSA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one (CID 57299624) is 5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(CCCl)cc2C1=Cc1ccc(Cl)cc1.
What is the InChIKey of 5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one?
The InChIKey is WHBUJHDIOCPFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO/c18-8-7-12-3-6-16-14(9-12)15(17(21)20-16)10-11-1-4-13(19)5-2-11/h1-6,9-10H,7-8H2,(H,20,21).
What are the key properties of 5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one?
5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one has a molecular weight of 318.20 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57299624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).