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

C23H29N5O2 — CID 10250834

IUPAC2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone
SMILESNCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(CN)cc4)CC3)cc12
InChIInChI=1S/C23H29N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,14,16,24-25H2
InChIKeyXBGNJVHCNNIMKW-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.86
Rot. Bonds7

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

2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 10250834) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID10250834
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone
SMILESNCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(CN)cc4)CC3)cc12
InChIInChI=1S/C23H29N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,14,16,24-25H2
InChIKeyXBGNJVHCNNIMKW-UHFFFAOYSA-N
XLogP1.86
TPSA100.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone (CID 10250834) is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone is NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(CN)cc4)CC3)cc12.
What is the InChIKey of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is XBGNJVHCNNIMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,14,16,24-25H2.
What are the key properties of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone?
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 407.52 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10250834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).