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

C26H31BrN4 — CID 72734842

IUPAC5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole
SMILESBrc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c2c1
InChIInChI=1S/C26H31BrN4/c27-22-9-10-26-24(17-22)21(19-29-26)6-4-12-31-15-13-30(14-16-31)11-3-5-20-18-28-25-8-2-1-7-23(20)25/h1-2,7-10,17-19,28-29H,3-6,11-16H2
InChIKeyLNEQBXLUJXRVGU-UHFFFAOYSA-N
MW479.47 g/mol
LogP5.59
Rot. Bonds8

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

5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole (PubChem CID 72734842) has the molecular formula C26H31BrN4 and a molecular weight of 479.47 g/mol. Its IUPAC name is 5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole
PubChem CID72734842
Molecular FormulaC26H31BrN4
Molecular Weight479.47 g/mol
Exact Mass478.17
IUPAC Name5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole
SMILESBrc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c2c1
InChIInChI=1S/C26H31BrN4/c27-22-9-10-26-24(17-22)21(19-29-26)6-4-12-31-15-13-30(14-16-31)11-3-5-20-18-28-25-8-2-1-7-23(20)25/h1-2,7-10,17-19,28-29H,3-6,11-16H2
InChIKeyLNEQBXLUJXRVGU-UHFFFAOYSA-N
XLogP5.59
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole?
The IUPAC name of 5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole (CID 72734842) is 5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole is Brc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c2c1.
What is the InChIKey of 5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole?
The InChIKey is LNEQBXLUJXRVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4/c27-22-9-10-26-24(17-22)21(19-29-26)6-4-12-31-15-13-30(14-16-31)11-3-5-20-18-28-25-8-2-1-7-23(20)25/h1-2,7-10,17-19,28-29H,3-6,11-16H2.
What are the key properties of 5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole?
5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole has a molecular weight of 479.47 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole is sourced from PubChem (CID 72734842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).