2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide

C30H32Br4N6O4 — CID 155536128

IUPAC2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide
SMILESO=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)c(Br)cc12)C(=O)c1c[nH]c2cc(Br)c(Br)cc12
InChIInChI=1S/C30H32Br4N6O4/c31-21-11-17-19(15-39-25(17)13-23(21)33)27(41)29(43)37-9-3-7-35-5-1-2-6-36-8-4-10-38-30(44)28(42)20-16-40-26-14-24(34)22(32)12-18(20)26/h11-16,35-36,39-40H,1-10H2,(H,37,43)(H,38,44)
InChIKeyXVLCWOCFDBURIK-UHFFFAOYSA-N
MW860.24 g/mol
LogP5.74
Rot. Bonds17

About 2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide

2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide (PubChem CID 155536128) has the molecular formula C30H32Br4N6O4 and a molecular weight of 860.24 g/mol. Its IUPAC name is 2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide
PubChem CID155536128
Molecular FormulaC30H32Br4N6O4
Molecular Weight860.24 g/mol
Exact Mass855.92
IUPAC Name2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide
SMILESO=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)c(Br)cc12)C(=O)c1c[nH]c2cc(Br)c(Br)cc12
InChIInChI=1S/C30H32Br4N6O4/c31-21-11-17-19(15-39-25(17)13-23(21)33)27(41)29(43)37-9-3-7-35-5-1-2-6-36-8-4-10-38-30(44)28(42)20-16-40-26-14-24(34)22(32)12-18(20)26/h11-16,35-36,39-40H,1-10H2,(H,37,43)(H,38,44)
InChIKeyXVLCWOCFDBURIK-UHFFFAOYSA-N
XLogP5.74
TPSA147.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.24
LogP ≤ 55.74
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-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide?
The IUPAC name of 2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide (CID 155536128) is 2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide.
What is the SMILES notation for 2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide?
The canonical SMILES for 2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide is O=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)c(Br)cc12)C(=O)c1c[nH]c2cc(Br)c(Br)cc12.
What is the InChIKey of 2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide?
The InChIKey is XVLCWOCFDBURIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Br4N6O4/c31-21-11-17-19(15-39-25(17)13-23(21)33)27(41)29(43)37-9-3-7-35-5-1-2-6-36-8-4-10-38-30(44)28(42)20-16-40-26-14-24(34)22(32)12-18(20)26/h11-16,35-36,39-40H,1-10H2,(H,37,43)(H,38,44).
What are the key properties of 2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide?
2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide has a molecular weight of 860.24 g/mol, XLogP of 5.74, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dibromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5,6-dibromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide is sourced from PubChem (CID 155536128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).