1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione

C21H18BrFN4O2 — CID 16729478

IUPAC1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione
SMILES[H]/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)CC1
InChIInChI=1S/C21H18BrFN4O2/c22-15-6-7-16(23)17-14(12-25-18(15)17)19(28)21(29)27-10-8-26(9-11-27)20(24)13-4-2-1-3-5-13/h1-7,12,24-25H,8-11H2/b24-20+
InChIKeySLJYTVXDXASOEY-HIXSDJFHSA-N
MW457.30 g/mol
LogP3.42
Rot. Bonds3

About 1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione

1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 16729478) has the molecular formula C21H18BrFN4O2 and a molecular weight of 457.30 g/mol. Its IUPAC name is 1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione
PubChem CID16729478
Molecular FormulaC21H18BrFN4O2
Molecular Weight457.30 g/mol
Exact Mass456.06
IUPAC Name1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione
SMILES[H]/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)CC1
InChIInChI=1S/C21H18BrFN4O2/c22-15-6-7-16(23)17-14(12-25-18(15)17)19(28)21(29)27-10-8-26(9-11-27)20(24)13-4-2-1-3-5-13/h1-7,12,24-25H,8-11H2/b24-20+
InChIKeySLJYTVXDXASOEY-HIXSDJFHSA-N
XLogP3.42
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 16729445
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506250
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852096
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-fluoro-1H-indole-4-carbonitrile
CID 44573676
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-3-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507824
[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 88884608
methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
CID 72503299
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N'-bis(methylamino)-1H-indole-7-carboximidamide
CID 72506343
4-fluoro-3-[2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxamide
CID 10001884
(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852039

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione (CID 16729478) is 1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione is [H]/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)CC1.
What is the InChIKey of 1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is SLJYTVXDXASOEY-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H18BrFN4O2/c22-15-6-7-16(23)17-14(12-25-18(15)17)19(28)21(29)27-10-8-26(9-11-27)20(24)13-4-2-1-3-5-13/h1-7,12,24-25H,8-11H2/b24-20+.
What are the key properties of 1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 457.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 16729478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).