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

C18H17NO4 — CID 5353678

IUPAC(3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1
InChIInChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10-
InChIKeyJBJYTZXCZDNOJW-RAXLEYEMSA-N
MW311.34 g/mol
LogP3.21
Rot. Bonds4

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

(3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 5353678) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID5353678
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1
InChIInChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10-
InChIKeyJBJYTZXCZDNOJW-RAXLEYEMSA-N
XLogP3.21
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.21
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)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one (CID 5353678) is (3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1.
What is the InChIKey of (3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is JBJYTZXCZDNOJW-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10-.
What are the key properties of (3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 311.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 5353678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).