3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

C21H19ClFN3O — CID 118606895

IUPAC3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C21H19ClFN3O/c1-21(2)10-16-18(17(27)11-21)20(19(26-16)12-3-5-24-6-4-12)25-15-8-13(22)7-14(23)9-15/h3-9,25-26H,10-11H2,1-2H3
InChIKeyBGUNCYAUJUQMNO-UHFFFAOYSA-N
MW383.85 g/mol
LogP5.77
Rot. Bonds3

About 3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118606895) has the molecular formula C21H19ClFN3O and a molecular weight of 383.85 g/mol. Its IUPAC name is 3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID118606895
Molecular FormulaC21H19ClFN3O
Molecular Weight383.85 g/mol
Exact Mass383.12
IUPAC Name3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C21H19ClFN3O/c1-21(2)10-16-18(17(27)11-21)20(19(26-16)12-3-5-24-6-4-12)25-15-8-13(22)7-14(23)9-15/h3-9,25-26H,10-11H2,1-2H3
InChIKeyBGUNCYAUJUQMNO-UHFFFAOYSA-N
XLogP5.77
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.85
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one with MolForge

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Related Compounds

1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
CID 9906770
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-1H-indol-3-yl)ethane-1,2-dione
CID 506215
1-(4-benzoylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)ethane-1,2-dione
CID 506224
US10428044, Example 402
CID 118606696
Intermediate 1-10-7
CID 118606703
Intermediate 1-2-37
CID 118606729
US10428044, Example 147
CID 118606775
US10428044, Example 6
CID 118606829
US10428044, Example 208
CID 118606852
US10428044, Example 60
CID 118606892
US10428044, Example 42
CID 118606898
US10428044, Example 41
CID 118606899

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118606895) is 3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is BGUNCYAUJUQMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O/c1-21(2)10-16-18(17(27)11-21)20(19(26-16)12-3-5-24-6-4-12)25-15-8-13(22)7-14(23)9-15/h3-9,25-26H,10-11H2,1-2H3.
What are the key properties of 3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 383.85 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118606895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).