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

C36H46Br2N6O4 — CID 155519812

IUPAC2-(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
SMILESO=C(NCCCNCCCCCCCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C36H46Br2N6O4/c37-25-11-13-27-29(23-43-31(27)21-25)33(45)35(47)41-19-9-17-39-15-7-5-3-1-2-4-6-8-16-40-18-10-20-42-36(48)34(46)30-24-44-32-22-26(38)12-14-28(30)32/h11-14,21-24,39-40,43-44H,1-10,15-20H2,(H,41,47)(H,42,48)
InChIKeyGKZCZNKHDFQMGK-UHFFFAOYSA-N
MW786.61 g/mol
LogP6.55
Rot. Bonds23

About 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

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 (PubChem CID 155519812) has the molecular formula C36H46Br2N6O4 and a molecular weight of 786.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID155519812
Molecular FormulaC36H46Br2N6O4
Molecular Weight786.61 g/mol
Exact Mass784.19
IUPAC Name2-(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
SMILESO=C(NCCCNCCCCCCCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C36H46Br2N6O4/c37-25-11-13-27-29(23-43-31(27)21-25)33(45)35(47)41-19-9-17-39-15-7-5-3-1-2-4-6-8-16-40-18-10-20-42-36(48)34(46)30-24-44-32-22-26(38)12-14-28(30)32/h11-14,21-24,39-40,43-44H,1-10,15-20H2,(H,41,47)(H,42,48)
InChIKeyGKZCZNKHDFQMGK-UHFFFAOYSA-N
XLogP6.55
TPSA147.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.61
LogP ≤ 56.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-[2-(6-bromo-1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 118899491
2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155525068
N-[3-(4-acetamidophenoxy)propyl]-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide
CID 2775971
2-(6-chloro-1H-indol-3-yl)-2-oxo-N-(3-phenylpropyl)acetamide
CID 113208798
1-(6-bromo-1H-indol-3-yl)-2-cyclobutylethanone
CID 103162463
2-(6-fluoro-1H-indol-3-yl)-N-(3-methylbutyl)-2-oxoacetamide
CID 113208619
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
2,2-dibromo-1-(6-bromo-1H-indol-3-yl)ethanone
CID 135045023
N-butyl-2-(5-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 113208017
2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155518696
2-(6-fluoro-1H-indol-3-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide
CID 113208583
2-(6-methoxy-1H-indol-3-yl)-N-(2-methylsulfonylethyl)-2-oxoacetamide
CID 45274893

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCNCCCCCCCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)C(=O)c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 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?
The InChIKey is GKZCZNKHDFQMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46Br2N6O4/c37-25-11-13-27-29(23-43-31(27)21-25)33(45)35(47)41-19-9-17-39-15-7-5-3-1-2-4-6-8-16-40-18-10-20-42-36(48)34(46)30-24-44-32-22-26(38)12-14-28(30)32/h11-14,21-24,39-40,43-44H,1-10,15-20H2,(H,41,47)(H,42,48).
What are the key properties of 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?
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 has a molecular weight of 786.61 g/mol, XLogP of 6.55, 23 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155519812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).