3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one

C21H21NO2 — CID 43912631

IUPAC3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one
SMILESCCN1C(=O)C(Cc2oc3c(C)cccc3c2C)c2ccccc21
InChIInChI=1S/C21H21NO2/c1-4-22-18-11-6-5-9-16(18)17(21(22)23)12-19-14(3)15-10-7-8-13(2)20(15)24-19/h5-11,17H,4,12H2,1-3H3
InChIKeyXLYAOJIUTXEXAC-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.74
Rot. Bonds3

About 3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one

3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one (PubChem CID 43912631) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one.

Molecular Properties

Compound Name3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one
PubChem CID43912631
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one
SMILESCCN1C(=O)C(Cc2oc3c(C)cccc3c2C)c2ccccc21
InChIInChI=1S/C21H21NO2/c1-4-22-18-11-6-5-9-16(18)17(21(22)23)12-19-14(3)15-10-7-8-13(2)20(15)24-19/h5-11,17H,4,12H2,1-3H3
InChIKeyXLYAOJIUTXEXAC-UHFFFAOYSA-N
XLogP4.74
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one?
The IUPAC name of 3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one (CID 43912631) is 3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one.
What is the SMILES notation for 3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one?
The canonical SMILES for 3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one is CCN1C(=O)C(Cc2oc3c(C)cccc3c2C)c2ccccc21.
What is the InChIKey of 3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one?
The InChIKey is XLYAOJIUTXEXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-4-22-18-11-6-5-9-16(18)17(21(22)23)12-19-14(3)15-10-7-8-13(2)20(15)24-19/h5-11,17H,4,12H2,1-3H3.
What are the key properties of 3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one?
3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one has a molecular weight of 319.40 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-ethyl-3H-indol-2-one is sourced from PubChem (CID 43912631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).