7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one

C26H32N4O3 — CID 68808859

About 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one

7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one (PubChem CID 68808859) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one
• PubChem CID: 68808859
• Molecular Formula: C26H32N4O3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.25
• IUPAC Name: 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one
• SMILES: CCCOc1cc2c(c(-c3cc4cc(CN5CCN(CCO)CC5)ccc4[nH]3)c1)C(=O)NC2
• InChI: InChI=1S/C26H32N4O3/c1-2-11-33-21-13-20-16-27-26(32)25(20)22(15-21)24-14-19-12-18(3-4-23(19)28-24)17-30-7-5-29(6-8-30)9-10-31/h3-4,12-15,28,31H,2,5-11,16-17H2,1H3,(H,27,32)
• InChIKey: OMPHACYFLZSVNX-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 80.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one?

The IUPAC name of 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one (CID 68808859) is 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one?

The canonical SMILES for 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one is CCCOc1cc2c(c(-c3cc4cc(CN5CCN(CCO)CC5)ccc4[nH]3)c1)C(=O)NC2.

What is the InChIKey of 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one?

The InChIKey is OMPHACYFLZSVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-2-11-33-21-13-20-16-27-26(32)25(20)22(15-21)24-14-19-12-18(3-4-23(19)28-24)17-30-7-5-29(6-8-30)9-10-31/h3-4,12-15,28,31H,2,5-11,16-17H2,1H3,(H,27,32).

What are the key properties of 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one?

7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one has a molecular weight of 448.57 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68808859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).