(3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one

C18H15Cl2NO2 — CID 944133

IUPAC(3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one
SMILESCCO/C(C)=C1/C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21
InChIInChI=1S/C18H15Cl2NO2/c1-3-23-11(2)16-12-7-4-5-10-15(12)21(18(16)22)17-13(19)8-6-9-14(17)20/h4-10H,3H2,1-2H3/b16-11+
InChIKeyZHSFUUGJHNEJEF-LFIBNONCSA-N
MW348.23 g/mol
LogP5.44
Rot. Bonds3

About (3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one

(3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one (PubChem CID 944133) has the molecular formula C18H15Cl2NO2 and a molecular weight of 348.23 g/mol. Its IUPAC name is (3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one.

Molecular Properties

Compound Name(3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one
PubChem CID944133
Molecular FormulaC18H15Cl2NO2
Molecular Weight348.23 g/mol
Exact Mass347.05
IUPAC Name(3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one
SMILESCCO/C(C)=C1/C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21
InChIInChI=1S/C18H15Cl2NO2/c1-3-23-11(2)16-12-7-4-5-10-15(12)21(18(16)22)17-13(19)8-6-9-14(17)20/h4-10H,3H2,1-2H3/b16-11+
InChIKeyZHSFUUGJHNEJEF-LFIBNONCSA-N
XLogP5.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one?
The IUPAC name of (3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one (CID 944133) is (3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one.
What is the SMILES notation for (3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one?
The canonical SMILES for (3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one is CCO/C(C)=C1/C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21.
What is the InChIKey of (3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one?
The InChIKey is ZHSFUUGJHNEJEF-LFIBNONCSA-N. The full InChI is InChI=1S/C18H15Cl2NO2/c1-3-23-11(2)16-12-7-4-5-10-15(12)21(18(16)22)17-13(19)8-6-9-14(17)20/h4-10H,3H2,1-2H3/b16-11+.
What are the key properties of (3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one?
(3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one has a molecular weight of 348.23 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one is sourced from PubChem (CID 944133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).