4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline

C25H33BrN4 — CID 122191607

IUPAC4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline
SMILESCCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
InChIInChI=1S/C25H33BrN4/c1-2-12-30(23-9-7-22(26)8-10-23)19-18-29-16-14-28(15-17-29)13-11-21-20-27-25-6-4-3-5-24(21)25/h3-10,20,27H,2,11-19H2,1H3
InChIKeyXZUUIMQQOCYISH-UHFFFAOYSA-N
MW469.47 g/mol
LogP5.01
Rot. Bonds9

About 4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline

4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline (PubChem CID 122191607) has the molecular formula C25H33BrN4 and a molecular weight of 469.47 g/mol. Its IUPAC name is 4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline.

Molecular Properties

Compound Name4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline
PubChem CID122191607
Molecular FormulaC25H33BrN4
Molecular Weight469.47 g/mol
Exact Mass468.19
IUPAC Name4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline
SMILESCCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
InChIInChI=1S/C25H33BrN4/c1-2-12-30(23-9-7-22(26)8-10-23)19-18-29-16-14-28(15-17-29)13-11-21-20-27-25-6-4-3-5-24(21)25/h3-10,20,27H,2,11-19H2,1H3
InChIKeyXZUUIMQQOCYISH-UHFFFAOYSA-N
XLogP5.01
TPSA25.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline?
The IUPAC name of 4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline (CID 122191607) is 4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline.
What is the SMILES notation for 4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline?
The canonical SMILES for 4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline is CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline?
The InChIKey is XZUUIMQQOCYISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN4/c1-2-12-30(23-9-7-22(26)8-10-23)19-18-29-16-14-28(15-17-29)13-11-21-20-27-25-6-4-3-5-24(21)25/h3-10,20,27H,2,11-19H2,1H3.
What are the key properties of 4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline?
4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline has a molecular weight of 469.47 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline is sourced from PubChem (CID 122191607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).