1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one

C29H31FN2O2 — CID 134231842

About 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one

1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one (PubChem CID 134231842) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one.

Molecular Properties

• Compound Name: 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one
• PubChem CID: 134231842
• Molecular Formula: C29H31FN2O2
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.24
• IUPAC Name: 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one
• SMILES: CCC(O)CC1(F)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
• InChI: InChI=1S/C29H31FN2O2/c1-2-22(33)18-29(30)24-11-3-4-12-25(24)32(28(29)34)21-13-15-31(16-14-21)26-17-20-9-5-7-19-8-6-10-23(26)27(19)20/h3-12,21-22,26,33H,2,13-18H2,1H3
• InChIKey: NLMMKCHRFZZBSP-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one?

The IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one (CID 134231842) is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one.

What is the SMILES notation for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one?

The canonical SMILES for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one is CCC(O)CC1(F)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21.

What is the InChIKey of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one?

The InChIKey is NLMMKCHRFZZBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O2/c1-2-22(33)18-29(30)24-11-3-4-12-25(24)32(28(29)34)21-13-15-31(16-14-21)26-17-20-9-5-7-19-8-6-10-23(26)27(19)20/h3-12,21-22,26,33H,2,13-18H2,1H3.

What are the key properties of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one?

1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one has a molecular weight of 458.58 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one is sourced from PubChem (CID 134231842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).