(3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one

C24H18N2O3 — CID 11639542

IUPAC(3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1ccccc1/C=C1/C(=O)Nc2cc(-c3nc4ccccc4o3)ccc21
InChIInChI=1S/C24H18N2O3/c1-2-28-21-9-5-3-7-15(21)13-18-17-12-11-16(14-20(17)25-23(18)27)24-26-19-8-4-6-10-22(19)29-24/h3-14H,2H2,1H3,(H,25,27)/b18-13+
InChIKeyCKURLYUXFOOXPT-QGOAFFKASA-N
MW382.42 g/mol
LogP5.39
Rot. Bonds4

About (3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one

(3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 11639542) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID11639542
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name(3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1ccccc1/C=C1/C(=O)Nc2cc(-c3nc4ccccc4o3)ccc21
InChIInChI=1S/C24H18N2O3/c1-2-28-21-9-5-3-7-15(21)13-18-17-12-11-16(14-20(17)25-23(18)27)24-26-19-8-4-6-10-22(19)29-24/h3-14H,2H2,1H3,(H,25,27)/b18-13+
InChIKeyCKURLYUXFOOXPT-QGOAFFKASA-N
XLogP5.39
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.39
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 (3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one (CID 11639542) is (3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one is CCOc1ccccc1/C=C1/C(=O)Nc2cc(-c3nc4ccccc4o3)ccc21.
What is the InChIKey of (3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is CKURLYUXFOOXPT-QGOAFFKASA-N. The full InChI is InChI=1S/C24H18N2O3/c1-2-28-21-9-5-3-7-15(21)13-18-17-12-11-16(14-20(17)25-23(18)27)24-26-19-8-4-6-10-22(19)29-24/h3-14H,2H2,1H3,(H,25,27)/b18-13+.
What are the key properties of (3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one?
(3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 382.42 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 11639542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).