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

C22H22FN3O2 — CID 118606728

IUPAC3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc(F)cc2CO)C1
InChIInChI=1S/C22H22FN3O2/c1-22(2)10-17-19(18(28)11-22)21(20(26-17)13-5-7-24-8-6-13)25-16-4-3-15(23)9-14(16)12-27/h3-9,25-27H,10-12H2,1-2H3
InChIKeyWGGJNTXYLOUATB-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.61
Rot. Bonds4

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

3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118606728) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID118606728
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc(F)cc2CO)C1
InChIInChI=1S/C22H22FN3O2/c1-22(2)10-17-19(18(28)11-22)21(20(26-17)13-5-7-24-8-6-13)25-16-4-3-15(23)9-14(16)12-27/h3-9,25-27H,10-12H2,1-2H3
InChIKeyWGGJNTXYLOUATB-UHFFFAOYSA-N
XLogP4.61
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

US10174026, Example 2
CID 86280871
US10174026, Example 56
CID 117631312
2-[(4-Fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 117632116
US10174026, Example 103
CID 117637288
US10174026, Example 126
CID 117637338
US10174026, Example 110
CID 117637383
US10428044, Example 402
CID 118606696
US10428044, Example 110
CID 118606698
Intermediate 1-2-37
CID 118606729
US10428044, Example 147
CID 118606775
US10428044, Example 6
CID 118606829
US10428044, Example 208
CID 118606852

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118606728) is 3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc(F)cc2CO)C1.
What is the InChIKey of 3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is WGGJNTXYLOUATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-22(2)10-17-19(18(28)11-22)21(20(26-17)13-5-7-24-8-6-13)25-16-4-3-15(23)9-14(16)12-27/h3-9,25-27H,10-12H2,1-2H3.
What are the key properties of 3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 379.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(hydroxymethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118606728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).