3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one

C31H33NO3 — CID 17131897

About 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one

3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one (PubChem CID 17131897) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one.

Molecular Properties

• Compound Name: 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one
• PubChem CID: 17131897
• Molecular Formula: C31H33NO3
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.25
• IUPAC Name: 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1C(=O)CC1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21
• InChI: InChI=1S/C31H33NO3/c1-21-18-24(30(3,4)5)19-22(2)28(21)27(33)20-31(35)25-15-9-10-16-26(25)32(29(31)34)17-11-14-23-12-7-6-8-13-23/h6-16,18-19,35H,17,20H2,1-5H3/b14-11+
• InChIKey: PZYODNAGXZJTPB-SDNWHVSQSA-N
• XLogP: 6.12
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one?

The IUPAC name of 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one (CID 17131897) is 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one.

What is the SMILES notation for 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one?

The canonical SMILES for 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one is Cc1cc(C(C)(C)C)cc(C)c1C(=O)CC1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21.

What is the InChIKey of 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one?

The InChIKey is PZYODNAGXZJTPB-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H33NO3/c1-21-18-24(30(3,4)5)19-22(2)28(21)27(33)20-31(35)25-15-9-10-16-26(25)32(29(31)34)17-11-14-23-12-7-6-8-13-23/h6-16,18-19,35H,17,20H2,1-5H3/b14-11+.

What are the key properties of 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one?

3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one has a molecular weight of 467.61 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one is sourced from PubChem (CID 17131897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).