[[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide

C22H17BrFN5O2 — CID 16729445

IUPAC[[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
SMILESN#C/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)CC1
InChIInChI=1S/C22H17BrFN5O2/c23-16-6-7-17(24)18-15(12-26-19(16)18)20(30)22(31)29-10-8-28(9-11-29)21(27-13-25)14-4-2-1-3-5-14/h1-7,12,26H,8-11H2/b27-21+
InChIKeyQDGBJQRYGFKFOW-SZXQPVLSSA-N
MW482.31 g/mol
LogP3.32
Rot. Bonds3

About [[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide

[[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide (PubChem CID 16729445) has the molecular formula C22H17BrFN5O2 and a molecular weight of 482.31 g/mol. Its IUPAC name is [[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide.

Molecular Properties

Compound Name[[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
PubChem CID16729445
Molecular FormulaC22H17BrFN5O2
Molecular Weight482.31 g/mol
Exact Mass481.05
IUPAC Name[[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
SMILESN#C/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)CC1
InChIInChI=1S/C22H17BrFN5O2/c23-16-6-7-17(24)18-15(12-26-19(16)18)20(30)22(31)29-10-8-28(9-11-29)21(27-13-25)14-4-2-1-3-5-14/h1-7,12,26H,8-11H2/b27-21+
InChIKeyQDGBJQRYGFKFOW-SZXQPVLSSA-N
XLogP3.32
TPSA92.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide?
The IUPAC name of [[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide (CID 16729445) is [[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide.
What is the SMILES notation for [[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide?
The canonical SMILES for [[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide is N#C/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)CC1.
What is the InChIKey of [[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide?
The InChIKey is QDGBJQRYGFKFOW-SZXQPVLSSA-N. The full InChI is InChI=1S/C22H17BrFN5O2/c23-16-6-7-17(24)18-15(12-26-19(16)18)20(30)22(31)29-10-8-28(9-11-29)21(27-13-25)14-4-2-1-3-5-14/h1-7,12,26H,8-11H2/b27-21+.
What are the key properties of [[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide?
[[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide has a molecular weight of 482.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide is sourced from PubChem (CID 16729445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).