2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone

C23H20N2O — CID 4131023

IUPAC2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone
SMILES[H]/N=C1\c2ccccc2CN1C(C(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H20N2O/c1-16-11-13-18(14-12-16)22(26)21(17-7-3-2-4-8-17)25-15-19-9-5-6-10-20(19)23(25)24/h2-14,21,24H,15H2,1H3/b24-23+
InChIKeyYBBRQBNEGMHXRA-WCWDXBQESA-N
MW340.43 g/mol
LogP4.76
Rot. Bonds4

About 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone

2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone (PubChem CID 4131023) has the molecular formula C23H20N2O and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone.

Molecular Properties

Compound Name2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone
PubChem CID4131023
Molecular FormulaC23H20N2O
Molecular Weight340.43 g/mol
Exact Mass340.16
IUPAC Name2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone
SMILES[H]/N=C1\c2ccccc2CN1C(C(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H20N2O/c1-16-11-13-18(14-12-16)22(26)21(17-7-3-2-4-8-17)25-15-19-9-5-6-10-20(19)23(25)24/h2-14,21,24H,15H2,1H3/b24-23+
InChIKeyYBBRQBNEGMHXRA-WCWDXBQESA-N
XLogP4.76
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone?
The IUPAC name of 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone (CID 4131023) is 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone.
What is the SMILES notation for 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone?
The canonical SMILES for 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone is [H]/N=C1\c2ccccc2CN1C(C(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone?
The InChIKey is YBBRQBNEGMHXRA-WCWDXBQESA-N. The full InChI is InChI=1S/C23H20N2O/c1-16-11-13-18(14-12-16)22(26)21(17-7-3-2-4-8-17)25-15-19-9-5-6-10-20(19)23(25)24/h2-14,21,24H,15H2,1H3/b24-23+.
What are the key properties of 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone?
2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone has a molecular weight of 340.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone is sourced from PubChem (CID 4131023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).