3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one

C31H29NO3 — CID 17077532

About 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one

3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one (PubChem CID 17077532) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one.

Molecular Properties

• Compound Name: 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
• PubChem CID: 17077532
• Molecular Formula: C31H29NO3
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.21
• IUPAC Name: 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
• SMILES: Cc1ccc(C(C)C)cc1C(=O)CC1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21
• InChI: InChI=1S/C31H29NO3/c1-20(2)23-16-15-21(3)26(17-23)29(33)18-31(35)27-13-6-7-14-28(27)32(30(31)34)19-24-11-8-10-22-9-4-5-12-25(22)24/h4-17,20,35H,18-19H2,1-3H3
• InChIKey: UKHHHBQSBLZSME-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one?

The IUPAC name of 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one (CID 17077532) is 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one.

What is the SMILES notation for 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one?

The canonical SMILES for 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one is Cc1ccc(C(C)C)cc1C(=O)CC1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21.

What is the InChIKey of 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one?

The InChIKey is UKHHHBQSBLZSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c1-20(2)23-16-15-21(3)26(17-23)29(33)18-31(35)27-13-6-7-14-28(27)32(30(31)34)19-24-11-8-10-22-9-4-5-12-25(22)24/h4-17,20,35H,18-19H2,1-3H3.

What are the key properties of 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one?

3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one has a molecular weight of 463.58 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one is sourced from PubChem (CID 17077532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).