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

C22H25N5O4 — CID 10047915

IUPAC2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESNCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cc12
InChIInChI=1S/C22H25N5O4/c23-8-7-16-14-24-19-6-5-17(13-18(16)19)31-15-22(28)26-11-9-25(10-12-26)20-3-1-2-4-21(20)27(29)30/h1-6,13-14,24H,7-12,15,23H2
InChIKeyKFNKMGLTVNEZJL-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.30
Rot. Bonds7

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

2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 10047915) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID10047915
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESNCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cc12
InChIInChI=1S/C22H25N5O4/c23-8-7-16-14-24-19-6-5-17(13-18(16)19)31-15-22(28)26-11-9-25(10-12-26)20-3-1-2-4-21(20)27(29)30/h1-6,13-14,24H,7-12,15,23H2
InChIKeyKFNKMGLTVNEZJL-UHFFFAOYSA-N
XLogP2.30
TPSA117.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 10047915) is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cc12.
What is the InChIKey of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is KFNKMGLTVNEZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c23-8-7-16-14-24-19-6-5-17(13-18(16)19)31-15-22(28)26-11-9-25(10-12-26)20-3-1-2-4-21(20)27(29)30/h1-6,13-14,24H,7-12,15,23H2.
What are the key properties of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 423.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 10047915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).