(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea

C22H20FN5O3 — CID 58852039

IUPAC(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
SMILESNC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CC1
InChIInChI=1S/C22H20FN5O3/c23-16-7-4-8-17-18(16)15(13-25-17)19(29)21(30)28-11-9-27(10-12-28)20(26-22(24)31)14-5-2-1-3-6-14/h1-8,13,25H,9-12H2,(H2,24,31)/b26-20+
InChIKeyKRIIMNSKEZHYEN-LHLOQNFPSA-N
MW421.43 g/mol
LogP2.16
Rot. Bonds3

About (E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea

(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea (PubChem CID 58852039) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is (E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea.

Molecular Properties

Compound Name(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
PubChem CID58852039
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
SMILESNC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CC1
InChIInChI=1S/C22H20FN5O3/c23-16-7-4-8-17-18(16)15(13-25-17)19(29)21(30)28-11-9-27(10-12-28)20(26-22(24)31)14-5-2-1-3-6-14/h1-8,13,25H,9-12H2,(H2,24,31)/b26-20+
InChIKeyKRIIMNSKEZHYEN-LHLOQNFPSA-N
XLogP2.16
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.16
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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Launch Full Analysis

Related Compounds

methyl N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamate
CID 71075816
3-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-1,1-dimethylurea
CID 71075836
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852096
(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]-4-phenylcyclobut-3-ene-1,2-dione
CID 16755728
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
1-(4-benzoyl-3-ethylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485474
[[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 16729445
1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485470
1-(4-benzoyl-2-hydroxy-3-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 139938604
[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 88884608
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244

Frequently Asked Questions

What is the IUPAC name of (E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea?
The IUPAC name of (E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea (CID 58852039) is (E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea.
What is the SMILES notation for (E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea?
The canonical SMILES for (E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea is NC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CC1.
What is the InChIKey of (E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea?
The InChIKey is KRIIMNSKEZHYEN-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H20FN5O3/c23-16-7-4-8-17-18(16)15(13-25-17)19(29)21(30)28-11-9-27(10-12-28)20(26-22(24)31)14-5-2-1-3-6-14/h1-8,13,25H,9-12H2,(H2,24,31)/b26-20+.
What are the key properties of (E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea?
(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea has a molecular weight of 421.43 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea is sourced from PubChem (CID 58852039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).