bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone

C55H58N8O5 — CID 175253485

About bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone

bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone (PubChem CID 175253485) has the molecular formula C55H58N8O5 and a molecular weight of 911.12 g/mol. Its IUPAC name is bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone.

Molecular Properties

• Compound Name: bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone
• PubChem CID: 175253485
• Molecular Formula: C55H58N8O5
• Molecular Weight: 911.12 g/mol
• Exact Mass: 910.45
• IUPAC Name: bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone
• SMILES: O=C(C1NCc2c(-c3ccco3)ccc(-c3cc4cc(CN5CCN(CCO)CC5)ccc4[nH]3)c21)C1NCc2c(-c3ccco3)ccc(-c3cc4cc(CN5CCN(CCO)CC5)ccc4[nH]3)c21
• InChI: InChI=1S/C55H58N8O5/c64-23-21-60-13-17-62(18-14-60)33-35-5-11-45-37(27-35)29-47(58-45)41-9-7-39(49-3-1-25-67-49)43-31-56-53(51(41)43)55(66)54-52-42(10-8-40(44(52)32-57-54)50-4-2-26-68-50)48-30-38-28-36(6-12-46(38)59-48)34-63-19-15-61(16-20-63)22-24-65/h1-12,25-30,53-54,56-59,64-65H,13-24,31-34H2
• InChIKey: ABMKNSAPDUVVEY-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 152.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	911.12
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone?

The IUPAC name of bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone (CID 175253485) is bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone.

What is the SMILES notation for bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone?

The canonical SMILES for bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone is O=C(C1NCc2c(-c3ccco3)ccc(-c3cc4cc(CN5CCN(CCO)CC5)ccc4[nH]3)c21)C1NCc2c(-c3ccco3)ccc(-c3cc4cc(CN5CCN(CCO)CC5)ccc4[nH]3)c21.

What is the InChIKey of bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone?

The InChIKey is ABMKNSAPDUVVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N8O5/c64-23-21-60-13-17-62(18-14-60)33-35-5-11-45-37(27-35)29-47(58-45)41-9-7-39(49-3-1-25-67-49)43-31-56-53(51(41)43)55(66)54-52-42(10-8-40(44(52)32-57-54)50-4-2-26-68-50)48-30-38-28-36(6-12-46(38)59-48)34-63-19-15-61(16-20-63)22-24-65/h1-12,25-30,53-54,56-59,64-65H,13-24,31-34H2.

What are the key properties of bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone?

bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone has a molecular weight of 911.12 g/mol, XLogP of 7.28, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone is sourced from PubChem (CID 175253485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).