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

C21H20BrN3O2 — CID 110659733

IUPAC2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2ccccc2Br)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H20BrN3O2/c22-18-7-3-1-6-16(18)21(27)25-11-9-24(10-12-25)14-20(26)17-13-23-19-8-4-2-5-15(17)19/h1-8,13,23H,9-12,14H2
InChIKeyWNVCVIODWILPBU-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.57
Rot. Bonds4

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

2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone (PubChem CID 110659733) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
PubChem CID110659733
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2ccccc2Br)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H20BrN3O2/c22-18-7-3-1-6-16(18)21(27)25-11-9-24(10-12-25)14-20(26)17-13-23-19-8-4-2-5-15(17)19/h1-8,13,23H,9-12,14H2
InChIKeyWNVCVIODWILPBU-UHFFFAOYSA-N
XLogP3.57
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 913151
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 945225
2-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659763
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 36880743
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 42534114
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110397351
1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31872453
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 913234
4-[2-(1H-indol-3-yl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64695940
1H-indol-3-yl-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 86188477
2-[4-(2-bromobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 47110835
2-(3,4-dimethylpiperazin-1-yl)-1-(1H-indol-3-yl)ethanone
CID 63608717

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone (CID 110659733) is 2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone is O=C(CN1CCN(C(=O)c2ccccc2Br)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is WNVCVIODWILPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c22-18-7-3-1-6-16(18)21(27)25-11-9-24(10-12-25)14-20(26)17-13-23-19-8-4-2-5-15(17)19/h1-8,13,23H,9-12,14H2.
What are the key properties of 2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 426.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 110659733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).