1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone

C22H22Br2N2O — CID 23003831

About 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone

1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone (PubChem CID 23003831) has the molecular formula C22H22Br2N2O and a molecular weight of 490.24 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
• PubChem CID: 23003831
• Molecular Formula: C22H22Br2N2O
• Molecular Weight: 490.24 g/mol
• Exact Mass: 488.01
• IUPAC Name: 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
• SMILES: CN1CCCC1Cc1c[nH]c2ccc(CC(=O)c3cc(Br)ccc3Br)cc12
• InChI: InChI=1S/C22H22Br2N2O/c1-26-8-2-3-17(26)11-15-13-25-21-7-4-14(9-18(15)21)10-22(27)19-12-16(23)5-6-20(19)24/h4-7,9,12-13,17,25H,2-3,8,10-11H2,1H3
• InChIKey: IRJUTQKYJOEGGR-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.24
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone?

The IUPAC name of 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone (CID 23003831) is 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone.

What is the SMILES notation for 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone?

The canonical SMILES for 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone is CN1CCCC1Cc1c[nH]c2ccc(CC(=O)c3cc(Br)ccc3Br)cc12.

What is the InChIKey of 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone?

The InChIKey is IRJUTQKYJOEGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2N2O/c1-26-8-2-3-17(26)11-15-13-25-21-7-4-14(9-18(15)21)10-22(27)19-12-16(23)5-6-20(19)24/h4-7,9,12-13,17,25H,2-3,8,10-11H2,1H3.

What are the key properties of 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone?

1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone has a molecular weight of 490.24 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone is sourced from PubChem (CID 23003831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).