3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile

C22H20N4O — CID 118606824

About 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile

3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile (PubChem CID 118606824) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile.

Molecular Properties

• Compound Name: 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile
• PubChem CID: 118606824
• Molecular Formula: C22H20N4O
• Molecular Weight: 356.43 g/mol
• Exact Mass: 356.16
• IUPAC Name: 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile
• SMILES: CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(C#N)c2)C1
• InChI: InChI=1S/C22H20N4O/c1-22(2)11-17-19(18(27)12-22)21(20(26-17)15-6-8-24-9-7-15)25-16-5-3-4-14(10-16)13-23/h3-10,25-26H,11-12H2,1-2H3
• InChIKey: LRZCKFLGKPJLHP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 81.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.43
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile?

The IUPAC name of 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile (CID 118606824) is 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile.

What is the SMILES notation for 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile?

The canonical SMILES for 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(C#N)c2)C1.

What is the InChIKey of 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile?

The InChIKey is LRZCKFLGKPJLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-22(2)11-17-19(18(27)12-22)21(20(26-17)15-6-8-24-9-7-15)25-16-5-3-4-14(10-16)13-23/h3-10,25-26H,11-12H2,1-2H3.

What are the key properties of 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile?

3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile has a molecular weight of 356.43 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile is sourced from PubChem (CID 118606824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).