(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one

C29H31NO3 — CID 1216242

About (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one

(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 1216242) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

• Compound Name: (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
• PubChem CID: 1216242
• Molecular Formula: C29H31NO3
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.23
• IUPAC Name: (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
• SMILES: Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)c1
• InChI: InChI=1S/C29H31NO3/c1-19-10-11-20(2)22(16-19)18-30-25-9-7-6-8-24(25)29(33,27(30)32)17-26(31)21-12-14-23(15-13-21)28(3,4)5/h6-16,33H,17-18H2,1-5H3/t29-/m1/s1
• InChIKey: CODZHMLOJFTAFM-GDLZYMKVSA-N
• XLogP: 5.61
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one?

The IUPAC name of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one (CID 1216242) is (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one.

What is the SMILES notation for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one?

The canonical SMILES for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one is Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)c1.

What is the InChIKey of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one?

The InChIKey is CODZHMLOJFTAFM-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H31NO3/c1-19-10-11-20(2)22(16-19)18-30-25-9-7-6-8-24(25)29(33,27(30)32)17-26(31)21-12-14-23(15-13-21)28(3,4)5/h6-16,33H,17-18H2,1-5H3/t29-/m1/s1.

What are the key properties of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one?

(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 441.57 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 1216242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).