3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride

C26H34ClN5O4 — CID 67665066

About 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride

3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride (PubChem CID 67665066) has the molecular formula C26H34ClN5O4 and a molecular weight of 516.04 g/mol. Its IUPAC name is 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
• PubChem CID: 67665066
• Molecular Formula: C26H34ClN5O4
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.23
• IUPAC Name: 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
• SMILES: CCCC(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Oc1cn(CCN)c2ccccc12.Cl
• InChI: InChI=1S/C26H33N5O4.ClH/c1-2-5-22(35-25-19-30(13-12-27)24-7-4-3-6-23(24)25)18-26(32)29-16-14-28(15-17-29)20-8-10-21(11-9-20)31(33)34;/h3-4,6-11,19,22H,2,5,12-18,27H2,1H3;1H
• InChIKey: JHIARKDOCRJSMC-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
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 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride?

The IUPAC name of 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride (CID 67665066) is 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride.

What is the SMILES notation for 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride?

The canonical SMILES for 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride is CCCC(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Oc1cn(CCN)c2ccccc12.Cl.

What is the InChIKey of 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride?

The InChIKey is JHIARKDOCRJSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4.ClH/c1-2-5-22(35-25-19-30(13-12-27)24-7-4-3-6-23(24)25)18-26(32)29-16-14-28(15-17-29)20-8-10-21(11-9-20)31(33)34;/h3-4,6-11,19,22H,2,5,12-18,27H2,1H3;1H.

What are the key properties of 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride?

3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride has a molecular weight of 516.04 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride is sourced from PubChem (CID 67665066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).