(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one

C31H29NO3 — CID 40873758

About (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one

(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one (PubChem CID 40873758) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
• PubChem CID: 40873758
• Molecular Formula: C31H29NO3
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.21
• IUPAC Name: (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
• SMILES: Cc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c1C
• InChI: InChI=1S/C31H29NO3/c1-19-16-20(2)22(4)29(21(19)3)28(33)17-31(35)26-14-7-8-15-27(26)32(30(31)34)18-24-12-9-11-23-10-5-6-13-25(23)24/h5-16,35H,17-18H2,1-4H3/t31-/m0/s1
• InChIKey: VJNPIYBTUNRCIX-HKBQPEDESA-N
• XLogP: 6.08
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?

The IUPAC name of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one (CID 40873758) is (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one.

What is the SMILES notation for (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?

The canonical SMILES for (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one is Cc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c1C.

What is the InChIKey of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?

The InChIKey is VJNPIYBTUNRCIX-HKBQPEDESA-N. The full InChI is InChI=1S/C31H29NO3/c1-19-16-20(2)22(4)29(21(19)3)28(33)17-31(35)26-14-7-8-15-27(26)32(30(31)34)18-24-12-9-11-23-10-5-6-13-25(23)24/h5-16,35H,17-18H2,1-4H3/t31-/m0/s1.

What are the key properties of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?

(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one has a molecular weight of 463.58 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 40873758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).