[2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C33H36ClN3O5 — CID 10054128

About [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 10054128) has the molecular formula C33H36ClN3O5 and a molecular weight of 590.12 g/mol. Its IUPAC name is [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• PubChem CID: 10054128
• Molecular Formula: C33H36ClN3O5
• Molecular Weight: 590.12 g/mol
• Exact Mass: 589.23
• IUPAC Name: [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• SMILES: COc1ccc2c(c1)c(CC(=O)OC(CN1CCN(CCO)CC1)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C33H36ClN3O5/c1-23-28(29-20-27(41-2)12-13-30(29)37(23)33(40)25-8-10-26(34)11-9-25)21-32(39)42-31(24-6-4-3-5-7-24)22-36-16-14-35(15-17-36)18-19-38/h3-13,20,31,38H,14-19,21-22H2,1-2H3
• InChIKey: PIVNRYATWONQCM-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.12
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The IUPAC name of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 10054128) is [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

What is the SMILES notation for [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The canonical SMILES for [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OC(CN1CCN(CCO)CC1)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The InChIKey is PIVNRYATWONQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O5/c1-23-28(29-20-27(41-2)12-13-30(29)37(23)33(40)25-8-10-26(34)11-9-25)21-32(39)42-31(24-6-4-3-5-7-24)22-36-16-14-35(15-17-36)18-19-38/h3-13,20,31,38H,14-19,21-22H2,1-2H3.

What are the key properties of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

[2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 590.12 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 10054128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).