(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one

C28H29NO3 — CID 1425734

About (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one

(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one (PubChem CID 1425734) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
• PubChem CID: 1425734
• Molecular Formula: C28H29NO3
• Molecular Weight: 427.54 g/mol
• Exact Mass: 427.21
• IUPAC Name: (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
• SMILES: CCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccccc32)cc1
• InChI: InChI=1S/C28H29NO3/c1-4-7-21-12-14-22(15-13-21)26(30)17-28(32)24-8-5-6-9-25(24)29(27(28)31)18-23-16-19(2)10-11-20(23)3/h5-6,8-16,32H,4,7,17-18H2,1-3H3/t28-/m0/s1
• InChIKey: KJJXZVHYDJVDIN-NDEPHWFRSA-N
• XLogP: 5.26
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one (CID 1425734) is (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one.

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

The canonical SMILES for (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one is CCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccccc32)cc1.

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

The InChIKey is KJJXZVHYDJVDIN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29NO3/c1-4-7-21-12-14-22(15-13-21)26(30)17-28(32)24-8-5-6-9-25(24)29(27(28)31)18-23-16-19(2)10-11-20(23)3/h5-6,8-16,32H,4,7,17-18H2,1-3H3/t28-/m0/s1.

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

(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one has a molecular weight of 427.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 1425734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).