2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide

C38H50Br2N6O4 — CID 155563424

IUPAC2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide
SMILESO=C(NCCCNCCCCCCCCCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C38H50Br2N6O4/c39-27-13-15-29-31(25-45-33(29)23-27)35(47)37(49)43-21-11-19-41-17-9-7-5-3-1-2-4-6-8-10-18-42-20-12-22-44-38(50)36(48)32-26-46-34-24-28(40)14-16-30(32)34/h13-16,23-26,41-42,45-46H,1-12,17-22H2,(H,43,49)(H,44,50)
InChIKeyXOWDZBDMIVBFGS-UHFFFAOYSA-N
MW814.66 g/mol
LogP7.33
Rot. Bonds25

About 2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide

2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide (PubChem CID 155563424) has the molecular formula C38H50Br2N6O4 and a molecular weight of 814.66 g/mol. Its IUPAC name is 2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide
PubChem CID155563424
Molecular FormulaC38H50Br2N6O4
Molecular Weight814.66 g/mol
Exact Mass812.23
IUPAC Name2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide
SMILESO=C(NCCCNCCCCCCCCCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C38H50Br2N6O4/c39-27-13-15-29-31(25-45-33(29)23-27)35(47)37(49)43-21-11-19-41-17-9-7-5-3-1-2-4-6-8-10-18-42-20-12-22-44-38(50)36(48)32-26-46-34-24-28(40)14-16-30(32)34/h13-16,23-26,41-42,45-46H,1-12,17-22H2,(H,43,49)(H,44,50)
InChIKeyXOWDZBDMIVBFGS-UHFFFAOYSA-N
XLogP7.33
TPSA147.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.66
LogP ≤ 57.33
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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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide?
The IUPAC name of 2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide (CID 155563424) is 2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide.
What is the SMILES notation for 2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide?
The canonical SMILES for 2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide is O=C(NCCCNCCCCCCCCCCCCNCCCNC(=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-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide?
The InChIKey is XOWDZBDMIVBFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50Br2N6O4/c39-27-13-15-29-31(25-45-33(29)23-27)35(47)37(49)43-21-11-19-41-17-9-7-5-3-1-2-4-6-8-10-18-42-20-12-22-44-38(50)36(48)32-26-46-34-24-28(40)14-16-30(32)34/h13-16,23-26,41-42,45-46H,1-12,17-22H2,(H,43,49)(H,44,50).
What are the key properties of 2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide?
2-(6-bromo-1H-indol-3-yl)-N-[3-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide has a molecular weight of 814.66 g/mol, XLogP of 7.33, 25 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-[12-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]dodecylamino]propyl]-2-oxoacetamide is sourced from PubChem (CID 155563424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).