2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide

C33H40Br2N6O4 — CID 155540327

IUPAC2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide
SMILESO=C(NCCCNCCCCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C33H40Br2N6O4/c34-22-8-10-24-26(20-40-28(24)18-22)30(42)32(44)38-16-6-14-36-12-4-2-1-3-5-13-37-15-7-17-39-33(45)31(43)27-21-41-29-19-23(35)9-11-25(27)29/h8-11,18-21,36-37,40-41H,1-7,12-17H2,(H,38,44)(H,39,45)
InChIKeyGSRYHJRTGRATOU-UHFFFAOYSA-N
MW744.53 g/mol
LogP5.38
Rot. Bonds20

About 2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide

2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide (PubChem CID 155540327) has the molecular formula C33H40Br2N6O4 and a molecular weight of 744.53 g/mol. Its IUPAC name is 2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide
PubChem CID155540327
Molecular FormulaC33H40Br2N6O4
Molecular Weight744.53 g/mol
Exact Mass742.15
IUPAC Name2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide
SMILESO=C(NCCCNCCCCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C33H40Br2N6O4/c34-22-8-10-24-26(20-40-28(24)18-22)30(42)32(44)38-16-6-14-36-12-4-2-1-3-5-13-37-15-7-17-39-33(45)31(43)27-21-41-29-19-23(35)9-11-25(27)29/h8-11,18-21,36-37,40-41H,1-7,12-17H2,(H,38,44)(H,39,45)
InChIKeyGSRYHJRTGRATOU-UHFFFAOYSA-N
XLogP5.38
TPSA147.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.53
LogP ≤ 55.38
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-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide?
The IUPAC name of 2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide (CID 155540327) is 2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide.
What is the SMILES notation for 2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide?
The canonical SMILES for 2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide is O=C(NCCCNCCCCCCCNCCCNC(=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-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide?
The InChIKey is GSRYHJRTGRATOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Br2N6O4/c34-22-8-10-24-26(20-40-28(24)18-22)30(42)32(44)38-16-6-14-36-12-4-2-1-3-5-13-37-15-7-17-39-33(45)31(43)27-21-41-29-19-23(35)9-11-25(27)29/h8-11,18-21,36-37,40-41H,1-7,12-17H2,(H,38,44)(H,39,45).
What are the key properties of 2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide?
2-(6-bromo-1H-indol-3-yl)-N-[3-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide has a molecular weight of 744.53 g/mol, XLogP of 5.38, 20 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-[7-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]heptylamino]propyl]-2-oxoacetamide is sourced from PubChem (CID 155540327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).