N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide

C21H20BrN3O4 — CID 2775971

IUPACN-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide
SMILESCC(=O)Nc1ccc(OCCCNC(=O)C(=O)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C21H20BrN3O4/c1-13(26)25-15-4-6-16(7-5-15)29-10-2-9-23-21(28)20(27)18-12-24-19-8-3-14(22)11-17(18)19/h3-8,11-12,24H,2,9-10H2,1H3,(H,23,28)(H,25,26)
InChIKeyYQWDHHYGBXOLGJ-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.66
Rot. Bonds8

About N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide

N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide (PubChem CID 2775971) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide
PubChem CID2775971
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC NameN-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide
SMILESCC(=O)Nc1ccc(OCCCNC(=O)C(=O)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C21H20BrN3O4/c1-13(26)25-15-4-6-16(7-5-15)29-10-2-9-23-21(28)20(27)18-12-24-19-8-3-14(22)11-17(18)19/h3-8,11-12,24H,2,9-10H2,1H3,(H,23,28)(H,25,26)
InChIKeyYQWDHHYGBXOLGJ-UHFFFAOYSA-N
XLogP3.66
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-1H-indol-3-yl)-N-[3-[10-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]decylamino]propyl]-2-oxoacetamide
CID 155519812
2-(5-chloro-1H-indol-3-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 113208305
2-(5-chloro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
CID 113208212
5,6-dibromo-N-[2-(4-methoxyphenoxy)ethyl]-1H-indole-3-carboxamide
CID 134049859
N-butyl-2-(5-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 113208017
2-(6-bromo-1H-indol-3-yl)-N-[2-(6-bromo-1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 118899491
1-(5-bromo-1H-indol-3-yl)-2-(methylamino)ethanone;ethane
CID 162765516
N-[4-[2-(4-fluorophenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 52595243
2-(2-acetamido-5-bromophenyl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 2796422
5-bromo-N,N-dimethyl-1H-indole-3-carboxamide
CID 22934720
methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10760570
N-(4-ethoxyphenyl)-2-(6-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 113208671

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide (CID 2775971) is N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide is CC(=O)Nc1ccc(OCCCNC(=O)C(=O)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is YQWDHHYGBXOLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-13(26)25-15-4-6-16(7-5-15)29-10-2-9-23-21(28)20(27)18-12-24-19-8-3-14(22)11-17(18)19/h3-8,11-12,24H,2,9-10H2,1H3,(H,23,28)(H,25,26).
What are the key properties of N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide?
N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 458.31 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 2775971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).