(3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one

C33H33NO3 — CID 41339172

About (3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one

(3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one (PubChem CID 41339172) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is (3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one.

Molecular Properties

• Compound Name: (3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
• PubChem CID: 41339172
• Molecular Formula: C33H33NO3
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.25
• IUPAC Name: (3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21
• InChI: InChI=1S/C33H33NO3/c1-21-17-25(32(3,4)5)18-22(2)30(21)29(35)19-33(37)27-15-8-9-16-28(27)34(31(33)36)20-24-13-10-12-23-11-6-7-14-26(23)24/h6-18,37H,19-20H2,1-5H3/t33-/m0/s1
• InChIKey: IFHARPKGMKRACJ-XIFFEERXSA-N
• XLogP: 6.76
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one (CID 41339172) is (3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one.

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

The canonical SMILES for (3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one is Cc1cc(C(C)(C)C)cc(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21.

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

The InChIKey is IFHARPKGMKRACJ-XIFFEERXSA-N. The full InChI is InChI=1S/C33H33NO3/c1-21-17-25(32(3,4)5)18-22(2)30(21)29(35)19-33(37)27-15-8-9-16-28(27)34(31(33)36)20-24-13-10-12-23-11-6-7-14-26(23)24/h6-18,37H,19-20H2,1-5H3/t33-/m0/s1.

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

(3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one has a molecular weight of 491.63 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one is sourced from PubChem (CID 41339172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).