2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one

C22H24N2O — CID 59543278

IUPAC2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one
SMILESCc1cc2cc(N3Cc4ccc(CC(C)C)cc4C3=O)ccc2n1C
InChIInChI=1S/C22H24N2O/c1-14(2)9-16-5-6-17-13-24(22(25)20(17)11-16)19-7-8-21-18(12-19)10-15(3)23(21)4/h5-8,10-12,14H,9,13H2,1-4H3
InChIKeyBCKQXTSVCWCXMU-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.85
Rot. Bonds3

About 2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one

2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one (PubChem CID 59543278) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one
PubChem CID59543278
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one
SMILESCc1cc2cc(N3Cc4ccc(CC(C)C)cc4C3=O)ccc2n1C
InChIInChI=1S/C22H24N2O/c1-14(2)9-16-5-6-17-13-24(22(25)20(17)11-16)19-7-8-21-18(12-19)10-15(3)23(21)4/h5-8,10-12,14H,9,13H2,1-4H3
InChIKeyBCKQXTSVCWCXMU-UHFFFAOYSA-N
XLogP4.85
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one?
The IUPAC name of 2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one (CID 59543278) is 2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one is Cc1cc2cc(N3Cc4ccc(CC(C)C)cc4C3=O)ccc2n1C.
What is the InChIKey of 2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one?
The InChIKey is BCKQXTSVCWCXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-14(2)9-16-5-6-17-13-24(22(25)20(17)11-16)19-7-8-21-18(12-19)10-15(3)23(21)4/h5-8,10-12,14H,9,13H2,1-4H3.
What are the key properties of 2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one?
2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one has a molecular weight of 332.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethylindol-5-yl)-6-(2-methylpropyl)-3H-isoindol-1-one is sourced from PubChem (CID 59543278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).