1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone

C27H26FN3O — CID 92616786

About 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone

1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 92616786) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
• PubChem CID: 92616786
• Molecular Formula: C27H26FN3O
• Molecular Weight: 427.52 g/mol
• Exact Mass: 427.21
• IUPAC Name: 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
• SMILES: Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CCCN2C(=O)Cc2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C27H26FN3O/c1-18-13-20(14-19-8-10-22(28)11-9-19)15-25(30-18)26-7-4-12-31(26)27(32)16-21-17-29-24-6-3-2-5-23(21)24/h2-3,5-6,8-11,13,15,17,26,29H,4,7,12,14,16H2,1H3/t26-/m0/s1
• InChIKey: MIPLEYLVPCWEHG-SANMLTNESA-N
• XLogP: 5.51
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?

The IUPAC name of 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 92616786) is 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone.

What is the SMILES notation for 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?

The canonical SMILES for 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone is Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CCCN2C(=O)Cc2c[nH]c3ccccc23)n1.

What is the InChIKey of 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?

The InChIKey is MIPLEYLVPCWEHG-SANMLTNESA-N. The full InChI is InChI=1S/C27H26FN3O/c1-18-13-20(14-19-8-10-22(28)11-9-19)15-25(30-18)26-7-4-12-31(26)27(32)16-21-17-29-24-6-3-2-5-23(21)24/h2-3,5-6,8-11,13,15,17,26,29H,4,7,12,14,16H2,1H3/t26-/m0/s1.

What are the key properties of 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?

1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 427.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 92616786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).