3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

C19H18FN3O2 — CID 154691232

IUPAC3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1[nH]c2ccc(F)cc2c1C1NC(=O)c2ccc(O)cc21
InChIInChI=1S/C19H18FN3O2/c1-23(2)9-16-17(14-7-10(20)3-6-15(14)21-16)18-13-8-11(24)4-5-12(13)19(25)22-18/h3-8,18,21,24H,9H2,1-2H3,(H,22,25)
InChIKeySDTNLHOUOODEHZ-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.91
Rot. Bonds3

About 3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 154691232) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
PubChem CID154691232
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1[nH]c2ccc(F)cc2c1C1NC(=O)c2ccc(O)cc21
InChIInChI=1S/C19H18FN3O2/c1-23(2)9-16-17(14-7-10(20)3-6-15(14)21-16)18-13-8-11(24)4-5-12(13)19(25)22-18/h3-8,18,21,24H,9H2,1-2H3,(H,22,25)
InChIKeySDTNLHOUOODEHZ-UHFFFAOYSA-N
XLogP2.91
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (CID 154691232) is 3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is CN(C)Cc1[nH]c2ccc(F)cc2c1C1NC(=O)c2ccc(O)cc21.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The InChIKey is SDTNLHOUOODEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-23(2)9-16-17(14-7-10(20)3-6-15(14)21-16)18-13-8-11(24)4-5-12(13)19(25)22-18/h3-8,18,21,24H,9H2,1-2H3,(H,22,25).
What are the key properties of 3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one has a molecular weight of 339.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 154691232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).