1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one

C29H31FN2O2 — CID 134231850

About 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one

1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one (PubChem CID 134231850) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one
• PubChem CID: 134231850
• Molecular Formula: C29H31FN2O2
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.24
• IUPAC Name: 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one
• SMILES: CCC(=O)C[C@@]1(F)CN(C2CCN(C3c4cccc5cccc(c45)[C@H]3O)CC2)c2ccccc21
• InChI: InChI=1S/C29H31FN2O2/c1-2-21(33)17-29(30)18-32(25-12-4-3-11-24(25)29)20-13-15-31(16-14-20)27-22-9-5-7-19-8-6-10-23(26(19)22)28(27)34/h3-12,20,27-28,34H,2,13-18H2,1H3/t27?,28-,29-/m1/s1
• InChIKey: ZBRCDVYRHCMUDE-NPQGXCPKSA-N
• XLogP: 5.45
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one?

The IUPAC name of 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one (CID 134231850) is 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one.

What is the SMILES notation for 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one?

The canonical SMILES for 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one is CCC(=O)C[C@@]1(F)CN(C2CCN(C3c4cccc5cccc(c45)[C@H]3O)CC2)c2ccccc21.

What is the InChIKey of 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one?

The InChIKey is ZBRCDVYRHCMUDE-NPQGXCPKSA-N. The full InChI is InChI=1S/C29H31FN2O2/c1-2-21(33)17-29(30)18-32(25-12-4-3-11-24(25)29)20-13-15-31(16-14-20)27-22-9-5-7-19-8-6-10-23(26(19)22)28(27)34/h3-12,20,27-28,34H,2,13-18H2,1H3/t27?,28-,29-/m1/s1.

What are the key properties of 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one?

1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one has a molecular weight of 458.58 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one is sourced from PubChem (CID 134231850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).