2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide

C21H14Br2N2O4 — CID 23514033

IUPAC2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
SMILESO=C1C=C(NC(=O)C(=O)c2cn(Cc3cc(Br)cc(Br)c3)c3ccccc23)CO1
InChIInChI=1S/C21H14Br2N2O4/c22-13-5-12(6-14(23)7-13)9-25-10-17(16-3-1-2-4-18(16)25)20(27)21(28)24-15-8-19(26)29-11-15/h1-8,10H,9,11H2,(H,24,28)
InChIKeyZJRDBLOPXYOBET-UHFFFAOYSA-N
MW518.16 g/mol
LogP3.95
Rot. Bonds5

About 2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide

2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide (PubChem CID 23514033) has the molecular formula C21H14Br2N2O4 and a molecular weight of 518.16 g/mol. Its IUPAC name is 2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
PubChem CID23514033
Molecular FormulaC21H14Br2N2O4
Molecular Weight518.16 g/mol
Exact Mass515.93
IUPAC Name2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
SMILESO=C1C=C(NC(=O)C(=O)c2cn(Cc3cc(Br)cc(Br)c3)c3ccccc23)CO1
InChIInChI=1S/C21H14Br2N2O4/c22-13-5-12(6-14(23)7-13)9-25-10-17(16-3-1-2-4-18(16)25)20(27)21(28)24-15-8-19(26)29-11-15/h1-8,10H,9,11H2,(H,24,28)
InChIKeyZJRDBLOPXYOBET-UHFFFAOYSA-N
XLogP3.95
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.16
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
CID 23514002
2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
CID 23514120
[1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate
CID 23514019
ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate
CID 91036139
N-(2-aminoethyl)-1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indole-4-carboxamide
CID 23514103
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 46227998
N-(2-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 5303659
2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
CID 23514049
2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
CID 10222620
2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-oxazol-5-yl)-2-oxoacetamide
CID 10915982
N-(1,2-benzoxazol-3-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 23397151
N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
CID 46786093

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide?
The IUPAC name of 2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide (CID 23514033) is 2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide.
What is the SMILES notation for 2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide?
The canonical SMILES for 2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide is O=C1C=C(NC(=O)C(=O)c2cn(Cc3cc(Br)cc(Br)c3)c3ccccc23)CO1.
What is the InChIKey of 2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide?
The InChIKey is ZJRDBLOPXYOBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2N2O4/c22-13-5-12(6-14(23)7-13)9-25-10-17(16-3-1-2-4-18(16)25)20(27)21(28)24-15-8-19(26)29-11-15/h1-8,10H,9,11H2,(H,24,28).
What are the key properties of 2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide?
2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide has a molecular weight of 518.16 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide is sourced from PubChem (CID 23514033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).