2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone

C28H34BrN5O2 — CID 162675011

IUPAC2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2cccc(Br)c2)CC1)N1CCN(CCCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H34BrN5O2/c29-24-7-3-5-22(19-24)28(36)34-17-13-32(14-18-34)21-27(35)33-15-11-31(12-16-33)10-4-6-23-20-30-26-9-2-1-8-25(23)26/h1-3,5,7-9,19-20,30H,4,6,10-18,21H2
InChIKeyORONPMZMWGYRMO-UHFFFAOYSA-N
MW552.52 g/mol
LogP3.47
Rot. Bonds7

About 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone

2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone (PubChem CID 162675011) has the molecular formula C28H34BrN5O2 and a molecular weight of 552.52 g/mol. Its IUPAC name is 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone
PubChem CID162675011
Molecular FormulaC28H34BrN5O2
Molecular Weight552.52 g/mol
Exact Mass551.19
IUPAC Name2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2cccc(Br)c2)CC1)N1CCN(CCCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H34BrN5O2/c29-24-7-3-5-22(19-24)28(36)34-17-13-32(14-18-34)21-27(35)33-15-11-31(12-16-33)10-4-6-23-20-30-26-9-2-1-8-25(23)26/h1-3,5,7-9,19-20,30H,4,6,10-18,21H2
InChIKeyORONPMZMWGYRMO-UHFFFAOYSA-N
XLogP3.47
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone (CID 162675011) is 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)c2cccc(Br)c2)CC1)N1CCN(CCCc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone?
The InChIKey is ORONPMZMWGYRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN5O2/c29-24-7-3-5-22(19-24)28(36)34-17-13-32(14-18-34)21-27(35)33-15-11-31(12-16-33)10-4-6-23-20-30-26-9-2-1-8-25(23)26/h1-3,5,7-9,19-20,30H,4,6,10-18,21H2.
What are the key properties of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone?
2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone has a molecular weight of 552.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162675011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).