1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one

C26H26ClNO3 — CID 58914709

About 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one

1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one (PubChem CID 58914709) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one
• PubChem CID: 58914709
• Molecular Formula: C26H26ClNO3
• Molecular Weight: 435.95 g/mol
• Exact Mass: 435.16
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one
• SMILES: Cc1cc(C2(CCCO)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc(C)c1O
• InChI: InChI=1S/C26H26ClNO3/c1-17-14-20(15-18(2)24(17)30)26(12-7-13-29)21-9-4-6-11-23(21)28(25(26)31)16-19-8-3-5-10-22(19)27/h3-6,8-11,14-15,29-30H,7,12-13,16H2,1-2H3
• InChIKey: LXLYBPQWSOQZTL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.95
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one (CID 58914709) is 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one is Cc1cc(C2(CCCO)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc(C)c1O.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one?

The InChIKey is LXLYBPQWSOQZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3/c1-17-14-20(15-18(2)24(17)30)26(12-7-13-29)21-9-4-6-11-23(21)28(25(26)31)16-19-8-3-5-10-22(19)27/h3-6,8-11,14-15,29-30H,7,12-13,16H2,1-2H3.

What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one?

1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one has a molecular weight of 435.95 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-(4-hydroxy-3,5-dimethylphenyl)-3-(3-hydroxypropyl)indol-2-one is sourced from PubChem (CID 58914709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).