3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one

C19H20N2O2 — CID 101000438

IUPAC3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1ccccc1N1CCCC1
InChIInChI=1S/C19H20N2O2/c22-18-15-8-2-3-9-16(15)19(23)21(18)13-14-7-1-4-10-17(14)20-11-5-6-12-20/h1-4,7-10,18,22H,5-6,11-13H2
InChIKeyVUAIXZYGCCKVCC-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.93
Rot. Bonds3

About 3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one

3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 101000438) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID101000438
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1ccccc1N1CCCC1
InChIInChI=1S/C19H20N2O2/c22-18-15-8-2-3-9-16(15)19(23)21(18)13-14-7-1-4-10-17(14)20-11-5-6-12-20/h1-4,7-10,18,22H,5-6,11-13H2
InChIKeyVUAIXZYGCCKVCC-UHFFFAOYSA-N
XLogP2.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.93
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-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one (CID 101000438) is 3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1Cc1ccccc1N1CCCC1.
What is the InChIKey of 3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is VUAIXZYGCCKVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-18-15-8-2-3-9-16(15)19(23)21(18)13-14-7-1-4-10-17(14)20-11-5-6-12-20/h1-4,7-10,18,22H,5-6,11-13H2.
What are the key properties of 3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one?
3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 308.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-pyrrolidin-1-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 101000438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).