ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one

C20H22N2O2 — CID 177192658

IUPACethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one
SMILESCC.Cc1ccc2c(c1)C(=O)N(Cc1cccc3c1CNC3=O)C2
InChIInChI=1S/C18H16N2O2.C2H6/c1-11-5-6-13-10-20(18(22)15(13)7-11)9-12-3-2-4-14-16(12)8-19-17(14)21;1-2/h2-7H,8-10H2,1H3,(H,19,21);1-2H3
InChIKeyVMRYUNKPTYCLLO-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.42
Rot. Bonds2

About ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one

ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one (PubChem CID 177192658) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Nameethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one
PubChem CID177192658
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nameethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one
SMILESCC.Cc1ccc2c(c1)C(=O)N(Cc1cccc3c1CNC3=O)C2
InChIInChI=1S/C18H16N2O2.C2H6/c1-11-5-6-13-10-20(18(22)15(13)7-11)9-12-3-2-4-14-16(12)8-19-17(14)21;1-2/h2-7H,8-10H2,1H3,(H,19,21);1-2H3
InChIKeyVMRYUNKPTYCLLO-UHFFFAOYSA-N
XLogP3.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
CID 115023854
4-ethyl-2,3-dihydroisoindol-1-one;piperidine-2,6-dione
CID 156794766
4-(5-methyl-3-pyridinyl)-2,3-dihydroisoindol-1-one
CID 175996410
1-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea
CID 167858948
4-(2-methylphenyl)-2,3-dihydroisoindol-1-one
CID 172876033
4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen
CID 166478199
1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
CID 5329907
6-amino-2-[(5-fluoro-2-methylphenyl)methyl]-3H-isoindol-1-one
CID 105374797
2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 43625924
6-amino-2-[(3-methyl-2-pyridinyl)methyl]-3H-isoindol-1-one
CID 112651266
1-(3-methylphenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11360304
5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid
CID 80730805

Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one (CID 177192658) is ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one is CC.Cc1ccc2c(c1)C(=O)N(Cc1cccc3c1CNC3=O)C2.
What is the InChIKey of ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one?
The InChIKey is VMRYUNKPTYCLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2.C2H6/c1-11-5-6-13-10-20(18(22)15(13)7-11)9-12-3-2-4-14-16(12)8-19-17(14)21;1-2/h2-7H,8-10H2,1H3,(H,19,21);1-2H3.
What are the key properties of ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one?
ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one has a molecular weight of 322.41 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-2-[(1-oxo-2,3-dihydroisoindol-4-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 177192658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).