6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one

C26H33N5O4 — CID 10254537

IUPAC6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one
SMILESNCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIInChI=1S/C26H33N5O4/c27-12-11-20-19-28-25-10-9-23(18-24(20)25)35-17-3-1-2-4-26(32)30-15-13-29(14-16-30)21-5-7-22(8-6-21)31(33)34/h5-10,18-19,28H,1-4,11-17,27H2
InChIKeyRGPLSFRRJSKYHV-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.87
Rot. Bonds11

About 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one

6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one (PubChem CID 10254537) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one
PubChem CID10254537
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one
SMILESNCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIInChI=1S/C26H33N5O4/c27-12-11-20-19-28-25-10-9-23(18-24(20)25)35-17-3-1-2-4-26(32)30-15-13-29(14-16-30)21-5-7-22(8-6-21)31(33)34/h5-10,18-19,28H,1-4,11-17,27H2
InChIKeyRGPLSFRRJSKYHV-UHFFFAOYSA-N
XLogP3.87
TPSA117.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one (CID 10254537) is 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one is NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12.
What is the InChIKey of 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one?
The InChIKey is RGPLSFRRJSKYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c27-12-11-20-19-28-25-10-9-23(18-24(20)25)35-17-3-1-2-4-26(32)30-15-13-29(14-16-30)21-5-7-22(8-6-21)31(33)34/h5-10,18-19,28H,1-4,11-17,27H2.
What are the key properties of 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one?
6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one has a molecular weight of 479.58 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 10254537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).