3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C22H24N2O3 — CID 69000474

IUPAC3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCCN(CCO)CCc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21
InChIInChI=1S/C22H24N2O3/c1-2-24(11-12-25)10-9-15-7-8-17-16(13-15)14-27-21(17)20-18-5-3-4-6-19(18)23-22(20)26/h3-8,13,25H,2,9-12,14H2,1H3,(H,23,26)
InChIKeyBMJPBBAAQVKMHO-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.89
Rot. Bonds6

About 3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 69000474) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID69000474
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCCN(CCO)CCc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21
InChIInChI=1S/C22H24N2O3/c1-2-24(11-12-25)10-9-15-7-8-17-16(13-15)14-27-21(17)20-18-5-3-4-6-19(18)23-22(20)26/h3-8,13,25H,2,9-12,14H2,1H3,(H,23,26)
InChIKeyBMJPBBAAQVKMHO-UHFFFAOYSA-N
XLogP2.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
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 3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of 3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 69000474) is 3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for 3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is CCN(CCO)CCc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21.
What is the InChIKey of 3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is BMJPBBAAQVKMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-24(11-12-25)10-9-15-7-8-17-16(13-15)14-27-21(17)20-18-5-3-4-6-19(18)23-22(20)26/h3-8,13,25H,2,9-12,14H2,1H3,(H,23,26).
What are the key properties of 3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 364.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 69000474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).