2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide

C25H21BrClN3O2 — CID 129127241

IUPAC2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide
SMILESO=C(NCCC1=CC=CCN1)C(=O)c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C25H21BrClN3O2/c26-17-7-10-20-22(15-17)30-21(11-6-16-4-8-18(27)9-5-16)23(20)24(31)25(32)29-14-12-19-3-1-2-13-28-19/h1-11,15,28,30H,12-14H2,(H,29,32)/b11-6+
InChIKeyWQAILANEZILFKC-IZZDOVSWSA-N
MW510.82 g/mol
LogP5.49
Rot. Bonds7

About 2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide

2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide (PubChem CID 129127241) has the molecular formula C25H21BrClN3O2 and a molecular weight of 510.82 g/mol. Its IUPAC name is 2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide
PubChem CID129127241
Molecular FormulaC25H21BrClN3O2
Molecular Weight510.82 g/mol
Exact Mass509.05
IUPAC Name2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide
SMILESO=C(NCCC1=CC=CCN1)C(=O)c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C25H21BrClN3O2/c26-17-7-10-20-22(15-17)30-21(11-6-16-4-8-18(27)9-5-16)23(20)24(31)25(32)29-14-12-19-3-1-2-13-28-19/h1-11,15,28,30H,12-14H2,(H,29,32)/b11-6+
InChIKeyWQAILANEZILFKC-IZZDOVSWSA-N
XLogP5.49
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 2226536
N-Ethyl-alpha-oxo-2-phenyl-1H-indole-3-acetamide
CID 3819583
2-[2-(4-Chloro-phenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxo-acetamide
CID 11167242
N,N-Dibutyl-2-[2-(4-chloro-phenyl)-1H-indol-3-yl]-2-oxo-acetamide
CID 11223628
2-(5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl)-2-oxo-N,N-dipropylacetamide
CID 11373424
N-butyl-2-(5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl)-N-methyl-2-oxoacetamide
CID 25107973
2-(5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl)-N-methyl-2-oxo-N-pentylacetamide
CID 25108035
N-butyl-2-(5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl)-N-ethyl-2-oxoacetamide
CID 25108036
N-[(2-chlorophenyl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 2987829
2-oxo-N-(2-phenylethyl)-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 4272332
N-(4-chlorobenzyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 5304328
2-oxo-2-(2-phenyl-1H-indol-3-yl)-N-propylacetamide
CID 9429785

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide?
The IUPAC name of 2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide (CID 129127241) is 2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide.
What is the SMILES notation for 2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide?
The canonical SMILES for 2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide is O=C(NCCC1=CC=CCN1)C(=O)c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12.
What is the InChIKey of 2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide?
The InChIKey is WQAILANEZILFKC-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H21BrClN3O2/c26-17-7-10-20-22(15-17)30-21(11-6-16-4-8-18(27)9-5-16)23(20)24(31)25(32)29-14-12-19-3-1-2-13-28-19/h1-11,15,28,30H,12-14H2,(H,29,32)/b11-6+.
What are the key properties of 2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide?
2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide has a molecular weight of 510.82 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide is sourced from PubChem (CID 129127241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).