(3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one

C19H19NO4 — CID 7528391

IUPAC(3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one
SMILESCOc1cc(/C=C2/C(=O)N(C)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C19H19NO4/c1-20-15-8-6-5-7-13(15)14(19(20)21)9-12-10-16(22-2)18(24-4)17(11-12)23-3/h5-11H,1-4H3/b14-9+
InChIKeyPLQNNZRIXIRLMP-NTEUORMPSA-N
MW325.36 g/mol
LogP3.23
Rot. Bonds4

About (3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one

(3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one (PubChem CID 7528391) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one
PubChem CID7528391
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one
SMILESCOc1cc(/C=C2/C(=O)N(C)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C19H19NO4/c1-20-15-8-6-5-7-13(15)14(19(20)21)9-12-10-16(22-2)18(24-4)17(11-12)23-3/h5-11H,1-4H3/b14-9+
InChIKeyPLQNNZRIXIRLMP-NTEUORMPSA-N
XLogP3.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
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 (3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one?
The IUPAC name of (3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one (CID 7528391) is (3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one.
What is the SMILES notation for (3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one?
The canonical SMILES for (3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one is COc1cc(/C=C2/C(=O)N(C)c3ccccc32)cc(OC)c1OC.
What is the InChIKey of (3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one?
The InChIKey is PLQNNZRIXIRLMP-NTEUORMPSA-N. The full InChI is InChI=1S/C19H19NO4/c1-20-15-8-6-5-7-13(15)14(19(20)21)9-12-10-16(22-2)18(24-4)17(11-12)23-3/h5-11H,1-4H3/b14-9+.
What are the key properties of (3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one?
(3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one has a molecular weight of 325.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one is sourced from PubChem (CID 7528391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).