2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one

C21H20N2O2 — CID 169002894

IUPAC2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one
SMILESCNCc1ccc(-c2ccccc2-c2cccc3c2CN(C)C3=O)o1
InChIInChI=1S/C21H20N2O2/c1-22-12-14-10-11-20(25-14)17-7-4-3-6-15(17)16-8-5-9-18-19(16)13-23(2)21(18)24/h3-11,22H,12-13H2,1-2H3
InChIKeyKJAGWOIVUGGJSA-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.92
Rot. Bonds4

About 2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one

2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 169002894) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one
PubChem CID169002894
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one
SMILESCNCc1ccc(-c2ccccc2-c2cccc3c2CN(C)C3=O)o1
InChIInChI=1S/C21H20N2O2/c1-22-12-14-10-11-20(25-14)17-7-4-3-6-15(17)16-8-5-9-18-19(16)13-23(2)21(18)24/h3-11,22H,12-13H2,1-2H3
InChIKeyKJAGWOIVUGGJSA-UHFFFAOYSA-N
XLogP3.92
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one (CID 169002894) is 2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one is CNCc1ccc(-c2ccccc2-c2cccc3c2CN(C)C3=O)o1.
What is the InChIKey of 2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is KJAGWOIVUGGJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-22-12-14-10-11-20(25-14)17-7-4-3-6-15(17)16-8-5-9-18-19(16)13-23(2)21(18)24/h3-11,22H,12-13H2,1-2H3.
What are the key properties of 2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one?
2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 332.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[5-(methylaminomethyl)furan-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 169002894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).