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

C21H19ClFN3O — CID 118607298

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

3-(3-chloro-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118607298) has the molecular formula C21H19ClFN3O and a molecular weight of 383.85 g/mol. Its IUPAC name is 3-(3-chloro-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
• PubChem CID: 118607298
• Molecular Formula: C21H19ClFN3O
• Molecular Weight: 383.85 g/mol
• Exact Mass: 383.12
• IUPAC Name: 3-(3-chloro-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
• SMILES: CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(Cl)c2F)C1
• InChI: InChI=1S/C21H19ClFN3O/c1-21(2)10-15-17(16(27)11-21)20(19(26-15)12-6-8-24-9-7-12)25-14-5-3-4-13(22)18(14)23/h3-9,25-26H,10-11H2,1-2H3
• InChIKey: YUBINBPOBCUDFQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.85
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?

The IUPAC name of 3-(3-chloro-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118607298) is 3-(3-chloro-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

What is the SMILES notation for 3-(3-chloro-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?

The canonical SMILES for 3-(3-chloro-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)c2Nc2cccc(Cl)c2F)C1.

What is the InChIKey of 3-(3-chloro-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?

The InChIKey is YUBINBPOBCUDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O/c1-21(2)10-15-17(16(27)11-21)20(19(26-15)12-6-8-24-9-7-12)25-14-5-3-4-13(22)18(14)23/h3-9,25-26H,10-11H2,1-2H3.

What are the key properties of 3-(3-chloro-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?

3-(3-chloro-2-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-2-fluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118607298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).