3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole

C20H23NO — CID 170361101

IUPAC3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole
SMILESCC1(C)NCc2ccc(CC3(C)OCc4ccccc43)cc21
InChIInChI=1S/C20H23NO/c1-19(2)18-10-14(8-9-15(18)12-21-19)11-20(3)17-7-5-4-6-16(17)13-22-20/h4-10,21H,11-13H2,1-3H3
InChIKeyWMHHNHNTNWLIHO-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.01
Rot. Bonds2

About 3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole

3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole (PubChem CID 170361101) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole.

Molecular Properties

Compound Name3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole
PubChem CID170361101
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole
SMILESCC1(C)NCc2ccc(CC3(C)OCc4ccccc43)cc21
InChIInChI=1S/C20H23NO/c1-19(2)18-10-14(8-9-15(18)12-21-19)11-20(3)17-7-5-4-6-16(17)13-22-20/h4-10,21H,11-13H2,1-3H3
InChIKeyWMHHNHNTNWLIHO-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole?
The IUPAC name of 3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole (CID 170361101) is 3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole.
What is the SMILES notation for 3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole?
The canonical SMILES for 3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole is CC1(C)NCc2ccc(CC3(C)OCc4ccccc43)cc21.
What is the InChIKey of 3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole?
The InChIKey is WMHHNHNTNWLIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-19(2)18-10-14(8-9-15(18)12-21-19)11-20(3)17-7-5-4-6-16(17)13-22-20/h4-10,21H,11-13H2,1-3H3.
What are the key properties of 3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole?
3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole has a molecular weight of 293.41 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole is sourced from PubChem (CID 170361101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).