2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

C21H18BrN3O4 — CID 172678018

IUPAC2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CN3C(=O)C(=O)c4cc(Br)ccc43)c2c1
InChIInChI=1S/C21H18BrN3O4/c1-29-14-3-4-17-15(9-14)12(10-24-17)6-7-23-19(26)11-25-18-5-2-13(22)8-16(18)20(27)21(25)28/h2-5,8-10,24H,6-7,11H2,1H3,(H,23,26)
InChIKeyMXWZUZUNZQBIJG-UHFFFAOYSA-N
MW456.30 g/mol
LogP2.83
Rot. Bonds6

About 2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide (PubChem CID 172678018) has the molecular formula C21H18BrN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
PubChem CID172678018
Molecular FormulaC21H18BrN3O4
Molecular Weight456.30 g/mol
Exact Mass455.05
IUPAC Name2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CN3C(=O)C(=O)c4cc(Br)ccc43)c2c1
InChIInChI=1S/C21H18BrN3O4/c1-29-14-3-4-17-15(9-14)12(10-24-17)6-7-23-19(26)11-25-18-5-2-13(22)8-16(18)20(27)21(25)28/h2-5,8-10,24H,6-7,11H2,1H3,(H,23,26)
InChIKeyMXWZUZUNZQBIJG-UHFFFAOYSA-N
XLogP2.83
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506249
2-(1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5315108
2-(6-fluoro-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 16762233
5-methoxy-3-[N-(4-(4-fluoro-phenyl)-4-oxo-butyl)-1,2,5,6-tetrahydro-pyridin-3-ylmethyl]-1H-indole
CID 9866050
1-(5-methoxy-1H-indol-3-yl)-2-piperidin-1-ylethane-1,2-dione
CID 1769607
2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethanone
CID 179552
1-(1H-Indol-3-ylcarbonyl)-N-(4-methoxybenzyl)formamide
CID 1588018
Nicotinamide, N-(2-(5-methoxyindol-3-yl)ethyl)-
CID 207354
(+-)-1,2,8,8a-Tetrahydro-2-((5-methoxy-1H-indol-2-yl)carbonyl)-7-methylcyclopropa(c)pyrrolo(3,2-e)indol-4(5H)-one
CID 149697
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-1H-indol-5-yl] acetate
CID 506219
1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506225
N-(4-Methoxy-phenyl)-2-(3-propionyl-indol-1-yl)-acetamide
CID 955258

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide (CID 172678018) is 2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide is COc1ccc2[nH]cc(CCNC(=O)CN3C(=O)C(=O)c4cc(Br)ccc43)c2c1.
What is the InChIKey of 2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?
The InChIKey is MXWZUZUNZQBIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4/c1-29-14-3-4-17-15(9-14)12(10-24-17)6-7-23-19(26)11-25-18-5-2-13(22)8-16(18)20(27)21(25)28/h2-5,8-10,24H,6-7,11H2,1H3,(H,23,26).
What are the key properties of 2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?
2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide has a molecular weight of 456.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dioxoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 172678018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).