3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one

C20H20N2O2 — CID 70799181

IUPAC3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one
SMILESCC1=Nc2ccc(CN3C(=O)c4ccccc4C3O)cc2C1(C)C
InChIInChI=1S/C20H20N2O2/c1-12-20(2,3)16-10-13(8-9-17(16)21-12)11-22-18(23)14-6-4-5-7-15(14)19(22)24/h4-10,18,23H,11H2,1-3H3
InChIKeyYFXZCHLATGZMQD-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.72
Rot. Bonds2

About 3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one

3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one (PubChem CID 70799181) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one
PubChem CID70799181
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one
SMILESCC1=Nc2ccc(CN3C(=O)c4ccccc4C3O)cc2C1(C)C
InChIInChI=1S/C20H20N2O2/c1-12-20(2,3)16-10-13(8-9-17(16)21-12)11-22-18(23)14-6-4-5-7-15(14)19(22)24/h4-10,18,23H,11H2,1-3H3
InChIKeyYFXZCHLATGZMQD-UHFFFAOYSA-N
XLogP3.72
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one (CID 70799181) is 3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one is CC1=Nc2ccc(CN3C(=O)c4ccccc4C3O)cc2C1(C)C.
What is the InChIKey of 3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one?
The InChIKey is YFXZCHLATGZMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-12-20(2,3)16-10-13(8-9-17(16)21-12)11-22-18(23)14-6-4-5-7-15(14)19(22)24/h4-10,18,23H,11H2,1-3H3.
What are the key properties of 3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one?
3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one has a molecular weight of 320.39 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 70799181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).