1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one

C27H27N5O3 — CID 149040417

About 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one

1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one (PubChem CID 149040417) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one
• PubChem CID: 149040417
• Molecular Formula: C27H27N5O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.21
• IUPAC Name: 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one
• SMILES: CCCC(=O)c1ccc(Oc2cc3cc(-c4cnccn4)[nH]c3cc2[C@H]2CCCN2C(C)=O)cn1
• InChI: InChI=1S/C27H27N5O3/c1-3-5-26(34)21-8-7-19(15-30-21)35-27-13-18-12-23(24-16-28-9-10-29-24)31-22(18)14-20(27)25-6-4-11-32(25)17(2)33/h7-10,12-16,25,31H,3-6,11H2,1-2H3/t25-/m1/s1
• InChIKey: QHLZHLUNMJGNLI-RUZDIDTESA-N
• XLogP: 5.48
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one?

The IUPAC name of 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one (CID 149040417) is 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one.

What is the SMILES notation for 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one?

The canonical SMILES for 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one is CCCC(=O)c1ccc(Oc2cc3cc(-c4cnccn4)[nH]c3cc2[C@H]2CCCN2C(C)=O)cn1.

What is the InChIKey of 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one?

The InChIKey is QHLZHLUNMJGNLI-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27N5O3/c1-3-5-26(34)21-8-7-19(15-30-21)35-27-13-18-12-23(24-16-28-9-10-29-24)31-22(18)14-20(27)25-6-4-11-32(25)17(2)33/h7-10,12-16,25,31H,3-6,11H2,1-2H3/t25-/m1/s1.

What are the key properties of 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one?

1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one has a molecular weight of 469.55 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one is sourced from PubChem (CID 149040417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).