2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

C25H36N6O4 — CID 45493793

About 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (PubChem CID 45493793) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
• PubChem CID: 45493793
• Molecular Formula: C25H36N6O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.28
• IUPAC Name: 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
• SMILES: CC(C)C(=O)Nc1ccc2c(C(C(=O)O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c[nH]c2c1
• InChI: InChI=1S/C25H36N6O4/c1-17(2)24(33)27-18-4-5-19-20(15-26-21(19)14-18)23(25(34)35)31-12-8-29(9-13-31)16-22(32)30-10-6-28(3)7-11-30/h4-5,14-15,17,23,26H,6-13,16H2,1-3H3,(H,27,33)(H,34,35)
• InChIKey: KRRDAVFDTWAJSE-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 112.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?

The IUPAC name of 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (CID 45493793) is 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?

The canonical SMILES for 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is CC(C)C(=O)Nc1ccc2c(C(C(=O)O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c[nH]c2c1.

What is the InChIKey of 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?

The InChIKey is KRRDAVFDTWAJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-17(2)24(33)27-18-4-5-19-20(15-26-21(19)14-18)23(25(34)35)31-12-8-29(9-13-31)16-22(32)30-10-6-28(3)7-11-30/h4-5,14-15,17,23,26H,6-13,16H2,1-3H3,(H,27,33)(H,34,35).

What are the key properties of 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?

2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid has a molecular weight of 484.60 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 45493793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).