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

C22H20Cl2N2O — CID 147292718

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

3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 147292718) has the molecular formula C22H20Cl2N2O and a molecular weight of 399.32 g/mol. Its IUPAC name is 3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

• Compound Name: 3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
• PubChem CID: 147292718
• Molecular Formula: C22H20Cl2N2O
• Molecular Weight: 399.32 g/mol
• Exact Mass: 398.10
• IUPAC Name: 3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
• SMILES: CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2cc(Cl)cc(Cl)c2)C1
• InChI: InChI=1S/C22H20Cl2N2O/c1-22(2)11-18-20(19(27)12-22)17(9-13-7-15(23)10-16(24)8-13)21(26-18)14-3-5-25-6-4-14/h3-8,10,26H,9,11-12H2,1-2H3
• InChIKey: CUMYPKCAIHZJBJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 45.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.32
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 147292718) is 3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

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

The canonical SMILES for 3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2cc(Cl)cc(Cl)c2)C1.

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

The InChIKey is CUMYPKCAIHZJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O/c1-22(2)11-18-20(19(27)12-22)17(9-13-7-15(23)10-16(24)8-13)21(26-18)14-3-5-25-6-4-14/h3-8,10,26H,9,11-12H2,1-2H3.

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

3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 399.32 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 147292718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).