(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea

C22H19F2N5O3 — CID 58852096

IUPAC(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
SMILESNC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(F)ccc(F)c23)CC1
InChIInChI=1S/C22H19F2N5O3/c23-15-6-7-16(24)18-17(15)14(12-26-18)19(30)21(31)29-10-8-28(9-11-29)20(27-22(25)32)13-4-2-1-3-5-13/h1-7,12,26H,8-11H2,(H2,25,32)/b27-20+
InChIKeyNKYPEIGXHFNGPP-NHFJDJAPSA-N
MW439.42 g/mol
LogP2.30
Rot. Bonds3

About (E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea

(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea (PubChem CID 58852096) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is (E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea.

Molecular Properties

Compound Name(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
PubChem CID58852096
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
SMILESNC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(F)ccc(F)c23)CC1
InChIInChI=1S/C22H19F2N5O3/c23-15-6-7-16(24)18-17(15)14(12-26-18)19(30)21(31)29-10-8-28(9-11-29)20(27-22(25)32)13-4-2-1-3-5-13/h1-7,12,26H,8-11H2,(H2,25,32)/b27-20+
InChIKeyNKYPEIGXHFNGPP-NHFJDJAPSA-N
XLogP2.30
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.30
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

(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852039
[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 88884608
[[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
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506250
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
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
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-fluoro-1H-indole-4-carbonitrile
CID 44573676
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N'-bis(methylamino)-1H-indole-7-carboximidamide
CID 72506343
1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 16729478
(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide
CID 16729440

Frequently Asked Questions

What is the IUPAC name of (E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea?
The IUPAC name of (E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea (CID 58852096) is (E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea.
What is the SMILES notation for (E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea?
The canonical SMILES for (E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea is NC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(F)ccc(F)c23)CC1.
What is the InChIKey of (E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea?
The InChIKey is NKYPEIGXHFNGPP-NHFJDJAPSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c23-15-6-7-16(24)18-17(15)14(12-26-18)19(30)21(31)29-10-8-28(9-11-29)20(27-22(25)32)13-4-2-1-3-5-13/h1-7,12,26H,8-11H2,(H2,25,32)/b27-20+.
What are the key properties of (E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea?
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea has a molecular weight of 439.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea is sourced from PubChem (CID 58852096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).