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

C21H20FN3O — CID 118606892

IUPAC3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2F)C1
InChIInChI=1S/C21H20FN3O/c1-21(2)11-16-18(17(26)12-21)20(24-15-6-4-3-5-14(15)22)19(25-16)13-7-9-23-10-8-13/h3-10,24-25H,11-12H2,1-2H3
InChIKeyZJXVQMNWDWIFQZ-UHFFFAOYSA-N
MW349.41 g/mol
LogP5.11
Rot. Bonds3

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

3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118606892) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID118606892
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2F)C1
InChIInChI=1S/C21H20FN3O/c1-21(2)11-16-18(17(26)12-21)20(24-15-6-4-3-5-14(15)22)19(25-16)13-7-9-23-10-8-13/h3-10,24-25H,11-12H2,1-2H3
InChIKeyZJXVQMNWDWIFQZ-UHFFFAOYSA-N
XLogP5.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.41
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118606892) is 3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2F)C1.
What is the InChIKey of 3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is ZJXVQMNWDWIFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-21(2)11-16-18(17(26)12-21)20(24-15-6-4-3-5-14(15)22)19(25-16)13-7-9-23-10-8-13/h3-10,24-25H,11-12H2,1-2H3.
What are the key properties of 3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 349.41 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118606892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).