1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

C24H25BrClN3O — CID 129127114

IUPAC1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(CCC(=O)c2c(/C=C/c3ccc(Cl)cc3)[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C24H25BrClN3O/c1-28-12-14-29(15-13-28)11-10-23(30)24-20-8-5-18(25)16-22(20)27-21(24)9-4-17-2-6-19(26)7-3-17/h2-9,16,27H,10-15H2,1H3/b9-4+
InChIKeyYDFZRGXSADBEJF-RUDMXATFSA-N
MW486.84 g/mol
LogP5.57
Rot. Bonds6

About 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 129127114) has the molecular formula C24H25BrClN3O and a molecular weight of 486.84 g/mol. Its IUPAC name is 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID129127114
Molecular FormulaC24H25BrClN3O
Molecular Weight486.84 g/mol
Exact Mass485.09
IUPAC Name1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(CCC(=O)c2c(/C=C/c3ccc(Cl)cc3)[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C24H25BrClN3O/c1-28-12-14-29(15-13-28)11-10-23(30)24-20-8-5-18(25)16-22(20)27-21(24)9-4-17-2-6-19(26)7-3-17/h2-9,16,27H,10-15H2,1H3/b9-4+
InChIKeyYDFZRGXSADBEJF-RUDMXATFSA-N
XLogP5.57
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.84
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-Chloro-phenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxo-acetamide
CID 11167242
N,N-Dibutyl-2-[2-(4-chloro-phenyl)-1H-indol-3-yl]-2-oxo-acetamide
CID 11223628
2-(4-Bromobenzoyl)-1-(4-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-B]indole
CID 22582711
2-benzoyl-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 46359963
Ethanone, 2-(4-methyl-1-piperazinyl)-1-(2-phenyl-1H-indol-3-yl)-
CID 100409
1-(2-Methyl-1H-indol-3-yl)-2-[4-((E)-3-phenyl-allyl)-piperazin-1-yl]-ethanone
CID 5605146
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 7087109
2-(2-(4-chlorophenyl)-1H-indol-3-yl)-2-oxo-N,N-dipropylacetamide
CID 11749395
N-butyl-2-(2-(4-chlorophenyl)-1H-indol-3-yl)-N-methyl-2-oxoacetamide
CID 25108037
2-(2-(4-chlorophenyl)-1H-indol-3-yl)-N-methyl-2-oxo-N-pentylacetamide
CID 25108038
N-butyl-2-(2-(4-chlorophenyl)-1H-indol-3-yl)-N-ethyl-2-oxoacetamide
CID 25108039
N-benzyl-2-(2-(4-chlorophenyl)-1H-indol-3-yl)-N-ethyl-2-oxoacetamide
CID 25108230

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (CID 129127114) is 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(CCC(=O)c2c(/C=C/c3ccc(Cl)cc3)[nH]c3cc(Br)ccc23)CC1.
What is the InChIKey of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is YDFZRGXSADBEJF-RUDMXATFSA-N. The full InChI is InChI=1S/C24H25BrClN3O/c1-28-12-14-29(15-13-28)11-10-23(30)24-20-8-5-18(25)16-22(20)27-21(24)9-4-17-2-6-19(26)7-3-17/h2-9,16,27H,10-15H2,1H3/b9-4+.
What are the key properties of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 486.84 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 129127114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).