(3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one

C18H15N3O2 — CID 781988

IUPAC(3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3[C@]2(O)c2ncc[nH]2)cc1
InChIInChI=1S/C18H15N3O2/c1-12-6-8-13(9-7-12)21-16(22)14-4-2-3-5-15(14)18(21,23)17-19-10-11-20-17/h2-11,23H,1H3,(H,19,20)/t18-/m0/s1
InChIKeyXAVHGLRPYKSCMF-SFHVURJKSA-N
MW305.34 g/mol
LogP2.57
Rot. Bonds2

About (3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one

(3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one (PubChem CID 781988) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one
PubChem CID781988
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name(3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3[C@]2(O)c2ncc[nH]2)cc1
InChIInChI=1S/C18H15N3O2/c1-12-6-8-13(9-7-12)21-16(22)14-4-2-3-5-15(14)18(21,23)17-19-10-11-20-17/h2-11,23H,1H3,(H,19,20)/t18-/m0/s1
InChIKeyXAVHGLRPYKSCMF-SFHVURJKSA-N
XLogP2.57
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one
CID 781985
(3R)-3-hydroxy-2-(4-methylphenyl)-3-phenylisoindol-1-one
CID 7000102
(3R)-2-benzyl-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one
CID 781996
(3R)-2-cyclohexyl-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one
CID 869245
(3R)-3-hydroxy-3-(1H-imidazol-2-yl)-2H-isoindol-1-one
CID 869361
3-hydroxy-2-(4-iodophenyl)-3-phenylisoindol-1-one
CID 4247568
(3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one
CID 40548725
4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile
CID 175909172
3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 67044753
3-(9H-fluoren-1-yl)-3-hydroxy-2-phenylisoindol-1-one
CID 71327705
3-hydroxy-3-(4-methylphenyl)-2-prop-2-enylisoindol-1-one
CID 2841309
[4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate
CID 141498622

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one?
The IUPAC name of (3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one (CID 781988) is (3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one.
What is the SMILES notation for (3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one?
The canonical SMILES for (3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one is Cc1ccc(N2C(=O)c3ccccc3[C@]2(O)c2ncc[nH]2)cc1.
What is the InChIKey of (3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one?
The InChIKey is XAVHGLRPYKSCMF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-12-6-8-13(9-7-12)21-16(22)14-4-2-3-5-15(14)18(21,23)17-19-10-11-20-17/h2-11,23H,1H3,(H,19,20)/t18-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one?
(3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one has a molecular weight of 305.34 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one is sourced from PubChem (CID 781988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).