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

C17H14ClNO4 — CID 57220976

IUPAC5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(CCCl)cc2C1=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C17H14ClNO4/c18-6-5-9-1-3-13-11(7-9)12(17(23)19-13)8-10-2-4-14(20)16(22)15(10)21/h1-4,7-8,20-22H,5-6H2,(H,19,23)
InChIKeyDTSAXRWNTOQPRJ-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.08
Rot. Bonds3

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

5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 57220976) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one
PubChem CID57220976
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(CCCl)cc2C1=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C17H14ClNO4/c18-6-5-9-1-3-13-11(7-9)12(17(23)19-13)8-10-2-4-14(20)16(22)15(10)21/h1-4,7-8,20-22H,5-6H2,(H,19,23)
InChIKeyDTSAXRWNTOQPRJ-UHFFFAOYSA-N
XLogP3.08
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one (CID 57220976) is 5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(CCCl)cc2C1=Cc1ccc(O)c(O)c1O.
What is the InChIKey of 5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is DTSAXRWNTOQPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-6-5-9-1-3-13-11(7-9)12(17(23)19-13)8-10-2-4-14(20)16(22)15(10)21/h1-4,7-8,20-22H,5-6H2,(H,19,23).
What are the key properties of 5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one?
5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 331.76 g/mol, XLogP of 3.08, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57220976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).