2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone

C29H31N5O5 — CID 139980576

About 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone

2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone (PubChem CID 139980576) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone
• PubChem CID: 139980576
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone
• SMILES: COc1ccccc1-c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
• InChI: InChI=1S/C29H31N5O5/c1-38-28-5-3-2-4-23(28)25-16-21(34(36)37)6-9-27(25)32-12-14-33(15-13-32)29(35)19-39-22-7-8-26-24(17-22)20(10-11-30)18-31-26/h2-9,16-18,31H,10-15,19,30H2,1H3
• InChIKey: MFBOFICADDLWIS-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 126.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone (CID 139980576) is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone is COc1ccccc1-c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1.

What is the InChIKey of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone?

The InChIKey is MFBOFICADDLWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-38-28-5-3-2-4-23(28)25-16-21(34(36)37)6-9-27(25)32-12-14-33(15-13-32)29(35)19-39-22-7-8-26-24(17-22)20(10-11-30)18-31-26/h2-9,16-18,31H,10-15,19,30H2,1H3.

What are the key properties of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone?

2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone has a molecular weight of 529.60 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 139980576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).