3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C22H21F3N2O2 — CID 166585616

About 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 166585616) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• PubChem CID: 166585616
• Molecular Formula: C22H21F3N2O2
• Molecular Weight: 402.42 g/mol
• Exact Mass: 402.16
• IUPAC Name: 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• SMILES: O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N1CCC[C@H]1CO
• InChI: InChI=1S/C22H21F3N2O2/c23-14-5-3-13(4-6-14)21-17(18-10-15(24)11-19(25)22(18)26-21)7-8-20(29)27-9-1-2-16(27)12-28/h3-6,10-11,16,26,28H,1-2,7-9,12H2/t16-/m0/s1
• InChIKey: HAMYPXZVRMOPLI-INIZCTEOSA-N
• XLogP: 4.17
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.42
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 166585616) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N1CCC[C@H]1CO.

What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?

The InChIKey is HAMYPXZVRMOPLI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-14-5-3-13(4-6-14)21-17(18-10-15(24)11-19(25)22(18)26-21)7-8-20(29)27-9-1-2-16(27)12-28/h3-6,10-11,16,26,28H,1-2,7-9,12H2/t16-/m0/s1.

What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 402.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 166585616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).