5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one

C27H26ClNO3 — CID 3850844

About 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one

5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one (PubChem CID 3850844) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
• PubChem CID: 3850844
• Molecular Formula: C27H26ClNO3
• Molecular Weight: 447.96 g/mol
• Exact Mass: 447.16
• IUPAC Name: 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
• SMILES: Cc1cc(C)c(C(=O)CC2(O)C(=O)N(Cc3ccccc3C)c3ccc(Cl)cc32)c(C)c1
• InChI: InChI=1S/C27H26ClNO3/c1-16-11-18(3)25(19(4)12-16)24(30)14-27(32)22-13-21(28)9-10-23(22)29(26(27)31)15-20-8-6-5-7-17(20)2/h5-13,32H,14-15H2,1-4H3
• InChIKey: MEWMELBOMNIPEZ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.96
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?

The IUPAC name of 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one (CID 3850844) is 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one.

What is the SMILES notation for 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?

The canonical SMILES for 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one is Cc1cc(C)c(C(=O)CC2(O)C(=O)N(Cc3ccccc3C)c3ccc(Cl)cc32)c(C)c1.

What is the InChIKey of 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?

The InChIKey is MEWMELBOMNIPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-16-11-18(3)25(19(4)12-16)24(30)14-27(32)22-13-21(28)9-10-23(22)29(26(27)31)15-20-8-6-5-7-17(20)2/h5-13,32H,14-15H2,1-4H3.

What are the key properties of 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?

5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one has a molecular weight of 447.96 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 3850844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).