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

C26H34ClN5O4 — CID 67665066

IUPAC3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
SMILESCCCC(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Oc1cn(CCN)c2ccccc12.Cl
InChIInChI=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
InChIKeyJHIARKDOCRJSMC-UHFFFAOYSA-N
MW516.04 g/mol
LogP4.22
Rot. Bonds10

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 Name3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
PubChem CID67665066
Molecular FormulaC26H34ClN5O4
Molecular Weight516.04 g/mol
Exact Mass515.23
IUPAC Name3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
SMILESCCCC(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Oc1cn(CCN)c2ccccc12.Cl
InChIInChI=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
InChIKeyJHIARKDOCRJSMC-UHFFFAOYSA-N
XLogP4.22
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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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).