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

C23H20FN5O2 — CID 88884608

IUPAC[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
SMILESCc1ccc(F)c2c(C(=O)C(=O)N3CCN(/C(=N/C#N)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H20FN5O2/c1-15-7-8-18(24)19-17(13-26-20(15)19)21(30)23(31)29-11-9-28(10-12-29)22(27-14-25)16-5-3-2-4-6-16/h2-8,13,26H,9-12H2,1H3/b27-22+
InChIKeyMYQQNVUEWBELBE-HPNDGRJYSA-N
MW417.44 g/mol
LogP2.87
Rot. Bonds3

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

[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide (PubChem CID 88884608) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is [[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide.

Molecular Properties

Compound Name[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
PubChem CID88884608
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
SMILESCc1ccc(F)c2c(C(=O)C(=O)N3CCN(/C(=N/C#N)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H20FN5O2/c1-15-7-8-18(24)19-17(13-26-20(15)19)21(30)23(31)29-11-9-28(10-12-29)22(27-14-25)16-5-3-2-4-6-16/h2-8,13,26H,9-12H2,1H3/b27-22+
InChIKeyMYQQNVUEWBELBE-HPNDGRJYSA-N
XLogP2.87
TPSA92.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.87
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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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-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852096
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
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-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine
CID 142107713
(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852039
(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide
CID 16729440
3-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-1,1-dimethylurea
CID 71075836
methyl N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamate
CID 71075816
4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carbonitrile
CID 59058875
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N'-bis(methylamino)-1H-indole-7-carboximidamide
CID 72506343

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide?
The IUPAC name of [[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide (CID 88884608) is [[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide.
What is the SMILES notation for [[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide?
The canonical SMILES for [[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide is Cc1ccc(F)c2c(C(=O)C(=O)N3CCN(/C(=N/C#N)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of [[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide?
The InChIKey is MYQQNVUEWBELBE-HPNDGRJYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-15-7-8-18(24)19-17(13-26-20(15)19)21(30)23(31)29-11-9-28(10-12-29)22(27-14-25)16-5-3-2-4-6-16/h2-8,13,26H,9-12H2,1H3/b27-22+.
What are the key properties of [[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide?
[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide has a molecular weight of 417.44 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide is sourced from PubChem (CID 88884608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).