3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

C23H23FN2O2 — CID 159755912

IUPAC3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2cc(F)ccc2CO)C1
InChIInChI=1S/C23H23FN2O2/c1-23(2)11-19-21(20(28)12-23)18(22(26-19)14-5-7-25-8-6-14)10-16-9-17(24)4-3-15(16)13-27/h3-9,26-27H,10-13H2,1-2H3
InChIKeyNEGIKZPAENYXMM-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.45
Rot. Bonds4

About 3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 159755912) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID159755912
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2cc(F)ccc2CO)C1
InChIInChI=1S/C23H23FN2O2/c1-23(2)11-19-21(20(28)12-23)18(22(26-19)14-5-7-25-8-6-14)10-16-9-17(24)4-3-15(16)13-27/h3-9,26-27H,10-13H2,1-2H3
InChIKeyNEGIKZPAENYXMM-UHFFFAOYSA-N
XLogP4.45
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one with MolForge

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Related Compounds

2-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)methyl]benzamide
CID 148941645
3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 147292718
3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 149190220
6,6-dimethyl-3-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 161421967
2-(2-amino-4-pyridinyl)-3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 159242491
3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118613477
3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide
CID 161276453
3-[4-fluoro-3-(trifluoromethoxy)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118607160
3-(3-chloro-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118607298
3-[3-(1-hydroxypropyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118606985
6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118607314
(4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one
CID 159804901

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 159755912) is 3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2cc(F)ccc2CO)C1.
What is the InChIKey of 3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is NEGIKZPAENYXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-23(2)11-19-21(20(28)12-23)18(22(26-19)14-5-7-25-8-6-14)10-16-9-17(24)4-3-15(16)13-27/h3-9,26-27H,10-13H2,1-2H3.
What are the key properties of 3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 378.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 159755912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).