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

C22H22BrN3O2 — CID 42534114

IUPAC1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C22H22BrN3O2/c23-19-7-3-1-6-18(19)22(28)26-13-11-25(12-14-26)21(27)10-9-16-15-24-20-8-4-2-5-17(16)20/h1-8,15,24H,9-14H2
InChIKeyLRYIDQIVIMKDGP-UHFFFAOYSA-N
MW440.34 g/mol
LogP3.85
Rot. Bonds4

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

1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 42534114) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
PubChem CID42534114
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C22H22BrN3O2/c23-19-7-3-1-6-18(19)22(28)26-13-11-25(12-14-26)21(27)10-9-16-15-24-20-8-4-2-5-17(16)20/h1-8,15,24H,9-14H2
InChIKeyLRYIDQIVIMKDGP-UHFFFAOYSA-N
XLogP3.85
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 55751738
2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659733
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97017418
1-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 115969994
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 19572376
1-[3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
CID 17408046
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
1-[4-(furan-3-carbonyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 32530640
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 26757113
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108534171
1-[3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 30888669
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one (CID 42534114) is 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one is O=C(CCc1c[nH]c2ccccc12)N1CCN(C(=O)c2ccccc2Br)CC1.
What is the InChIKey of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is LRYIDQIVIMKDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c23-19-7-3-1-6-18(19)22(28)26-13-11-25(12-14-26)21(27)10-9-16-15-24-20-8-4-2-5-17(16)20/h1-8,15,24H,9-14H2.
What are the key properties of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 440.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 42534114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).