(3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one

C33H31NO3 — CID 41145224

About (3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one

(3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one (PubChem CID 41145224) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
• PubChem CID: 41145224
• Molecular Formula: C33H31NO3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.23
• IUPAC Name: (3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
• SMILES: Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21
• InChI: InChI=1S/C33H31NO3/c1-22(2)27-14-13-23(3)28(19-27)21-34-30-12-8-7-11-29(30)33(37,32(34)36)20-31(35)26-17-15-25(16-18-26)24-9-5-4-6-10-24/h4-19,22,37H,20-21H2,1-3H3/t33-/m0/s1
• InChIKey: GBIYMYNLJAVVSI-XIFFEERXSA-N
• XLogP: 6.79
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one (CID 41145224) is (3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one.

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

The canonical SMILES for (3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one is Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21.

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

The InChIKey is GBIYMYNLJAVVSI-XIFFEERXSA-N. The full InChI is InChI=1S/C33H31NO3/c1-22(2)27-14-13-23(3)28(19-27)21-34-30-12-8-7-11-29(30)33(37,32(34)36)20-31(35)26-17-15-25(16-18-26)24-9-5-4-6-10-24/h4-19,22,37H,20-21H2,1-3H3/t33-/m0/s1.

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

(3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one has a molecular weight of 489.62 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 41145224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).