(3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one

C18H16ClNO4 — CID 962951

IUPAC(3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3cc(Cl)ccc32)cc(OC)c1OC
InChIInChI=1S/C18H16ClNO4/c1-22-15-7-10(8-16(23-2)17(15)24-3)6-13-12-5-4-11(19)9-14(12)20-18(13)21/h4-9H,1-3H3,(H,20,21)/b13-6-
InChIKeyJWPRWTMUQICRSB-MLPAPPSSSA-N
MW345.78 g/mol
LogP3.86
Rot. Bonds4

About (3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one

(3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 962951) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is (3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID962951
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name(3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3cc(Cl)ccc32)cc(OC)c1OC
InChIInChI=1S/C18H16ClNO4/c1-22-15-7-10(8-16(23-2)17(15)24-3)6-13-12-5-4-11(19)9-14(12)20-18(13)21/h4-9H,1-3H3,(H,20,21)/b13-6-
InChIKeyJWPRWTMUQICRSB-MLPAPPSSSA-N
XLogP3.86
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one (CID 962951) is (3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3cc(Cl)ccc32)cc(OC)c1OC.
What is the InChIKey of (3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is JWPRWTMUQICRSB-MLPAPPSSSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-22-15-7-10(8-16(23-2)17(15)24-3)6-13-12-5-4-11(19)9-14(12)20-18(13)21/h4-9H,1-3H3,(H,20,21)/b13-6-.
What are the key properties of (3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 345.78 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 962951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).