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

C27H26BrNO3 — CID 41145196

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

(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 41145196) has the molecular formula C27H26BrNO3 and a molecular weight of 492.41 g/mol. Its IUPAC name is (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

• Compound Name: (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
• PubChem CID: 41145196
• Molecular Formula: C27H26BrNO3
• Molecular Weight: 492.41 g/mol
• Exact Mass: 491.11
• IUPAC Name: (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
• SMILES: Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)c(C)c1
• InChI: InChI=1S/C27H26BrNO3/c1-16-6-9-22(19(4)11-16)25(30)14-27(32)23-13-21(28)8-10-24(23)29(26(27)31)15-20-12-17(2)5-7-18(20)3/h5-13,32H,14-15H2,1-4H3/t27-/m1/s1
• InChIKey: NGXFFSHMGOONFV-HHHXNRCGSA-N
• XLogP: 5.69
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 41145196) is (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

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

The canonical SMILES for (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)c(C)c1.

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

The InChIKey is NGXFFSHMGOONFV-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26BrNO3/c1-16-6-9-22(19(4)11-16)25(30)14-27(32)23-13-21(28)8-10-24(23)29(26(27)31)15-20-12-17(2)5-7-18(20)3/h5-13,32H,14-15H2,1-4H3/t27-/m1/s1.

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

(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 492.41 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 41145196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).