5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one

C28H28ClNO3 — CID 17077622

About 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one

5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one (PubChem CID 17077622) has the molecular formula C28H28ClNO3 and a molecular weight of 461.99 g/mol. Its IUPAC name is 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
• PubChem CID: 17077622
• Molecular Formula: C28H28ClNO3
• Molecular Weight: 461.99 g/mol
• Exact Mass: 461.18
• IUPAC Name: 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
• SMILES: Cc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(C(C)C)cc3)c3cc(Cl)ccc32)c(C)c1
• InChI: InChI=1S/C28H28ClNO3/c1-17(2)20-7-9-21(10-8-20)26(31)15-28(33)24-14-23(29)11-12-25(24)30(27(28)32)16-22-6-5-18(3)13-19(22)4/h5-14,17,33H,15-16H2,1-4H3
• InChIKey: DTTKOIZJIAFVIO-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.99
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one?

The IUPAC name of 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one (CID 17077622) is 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one.

What is the SMILES notation for 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one?

The canonical SMILES for 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one is Cc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(C(C)C)cc3)c3cc(Cl)ccc32)c(C)c1.

What is the InChIKey of 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one?

The InChIKey is DTTKOIZJIAFVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO3/c1-17(2)20-7-9-21(10-8-20)26(31)15-28(33)24-14-23(29)11-12-25(24)30(27(28)32)16-22-6-5-18(3)13-19(22)4/h5-14,17,33H,15-16H2,1-4H3.

What are the key properties of 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one?

5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one has a molecular weight of 461.99 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 17077622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).