3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole

C26H30BrFN4 — CID 72735020

IUPAC3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(Br)cc45)CC3)c2c1
InChIInChI=1S/C26H30BrFN4/c27-21-5-7-25-23(15-21)19(17-29-25)3-1-9-31-11-13-32(14-12-31)10-2-4-20-18-30-26-8-6-22(28)16-24(20)26/h5-8,15-18,29-30H,1-4,9-14H2
InChIKeyOALHAGWUIVDIFB-UHFFFAOYSA-N
MW497.46 g/mol
LogP5.73
Rot. Bonds8

About 3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole

3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole (PubChem CID 72735020) has the molecular formula C26H30BrFN4 and a molecular weight of 497.46 g/mol. Its IUPAC name is 3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole
PubChem CID72735020
Molecular FormulaC26H30BrFN4
Molecular Weight497.46 g/mol
Exact Mass496.16
IUPAC Name3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(Br)cc45)CC3)c2c1
InChIInChI=1S/C26H30BrFN4/c27-21-5-7-25-23(15-21)19(17-29-25)3-1-9-31-11-13-32(14-12-31)10-2-4-20-18-30-26-8-6-22(28)16-24(20)26/h5-8,15-18,29-30H,1-4,9-14H2
InChIKeyOALHAGWUIVDIFB-UHFFFAOYSA-N
XLogP5.73
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole?
The IUPAC name of 3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole (CID 72735020) is 3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole is Fc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(Br)cc45)CC3)c2c1.
What is the InChIKey of 3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole?
The InChIKey is OALHAGWUIVDIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrFN4/c27-21-5-7-25-23(15-21)19(17-29-25)3-1-9-31-11-13-32(14-12-31)10-2-4-20-18-30-26-8-6-22(28)16-24(20)26/h5-8,15-18,29-30H,1-4,9-14H2.
What are the key properties of 3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole?
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole has a molecular weight of 497.46 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole is sourced from PubChem (CID 72735020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).