5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one

C28H39N3O2 — CID 137464654

About 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one

5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one (PubChem CID 137464654) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one
• PubChem CID: 137464654
• Molecular Formula: C28H39N3O2
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.30
• IUPAC Name: 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one
• SMILES: Cc1cc(-c2[nH]c3ccc(C4CCN(CC(O)C(C)C)CC4)cc3c2C(C)C)cn(C)c1=O
• InChI: InChI=1S/C28H39N3O2/c1-17(2)25(32)16-31-11-9-20(10-12-31)21-7-8-24-23(14-21)26(18(3)4)27(29-24)22-13-19(5)28(33)30(6)15-22/h7-8,13-15,17-18,20,25,29,32H,9-12,16H2,1-6H3
• InChIKey: VFHVSZYXBMRKJO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 61.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one?

The IUPAC name of 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one (CID 137464654) is 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one.

What is the SMILES notation for 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one?

The canonical SMILES for 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2[nH]c3ccc(C4CCN(CC(O)C(C)C)CC4)cc3c2C(C)C)cn(C)c1=O.

What is the InChIKey of 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one?

The InChIKey is VFHVSZYXBMRKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-17(2)25(32)16-31-11-9-20(10-12-31)21-7-8-24-23(14-21)26(18(3)4)27(29-24)22-13-19(5)28(33)30(6)15-22/h7-8,13-15,17-18,20,25,29,32H,9-12,16H2,1-6H3.

What are the key properties of 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one?

5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 449.64 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 137464654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).