1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione

C33H34Br2N4O4 — CID 54580818

IUPAC1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCCC1)c1cn(CCCn2cc(C(=O)C(=O)N3CCCCC3)c3cc(Br)ccc32)c2ccc(Br)cc12
InChIInChI=1S/C33H34Br2N4O4/c34-22-8-10-28-24(18-22)26(30(40)32(42)36-12-3-1-4-13-36)20-38(28)16-7-17-39-21-27(25-19-23(35)9-11-29(25)39)31(41)33(43)37-14-5-2-6-15-37/h8-11,18-21H,1-7,12-17H2
InChIKeyZMNPSLDCIAKSQG-UHFFFAOYSA-N
MW710.47 g/mol
LogP6.60
Rot. Bonds8

About 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione

1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione (PubChem CID 54580818) has the molecular formula C33H34Br2N4O4 and a molecular weight of 710.47 g/mol. Its IUPAC name is 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
PubChem CID54580818
Molecular FormulaC33H34Br2N4O4
Molecular Weight710.47 g/mol
Exact Mass708.09
IUPAC Name1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCCC1)c1cn(CCCn2cc(C(=O)C(=O)N3CCCCC3)c3cc(Br)ccc32)c2ccc(Br)cc12
InChIInChI=1S/C33H34Br2N4O4/c34-22-8-10-28-24(18-22)26(30(40)32(42)36-12-3-1-4-13-36)20-38(28)16-7-17-39-21-27(25-19-23(35)9-11-29(25)39)31(41)33(43)37-14-5-2-6-15-37/h8-11,18-21H,1-7,12-17H2
InChIKeyZMNPSLDCIAKSQG-UHFFFAOYSA-N
XLogP6.60
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.47
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione (CID 54580818) is 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione is O=C(C(=O)N1CCCCC1)c1cn(CCCn2cc(C(=O)C(=O)N3CCCCC3)c3cc(Br)ccc32)c2ccc(Br)cc12.
What is the InChIKey of 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The InChIKey is ZMNPSLDCIAKSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Br2N4O4/c34-22-8-10-28-24(18-22)26(30(40)32(42)36-12-3-1-4-13-36)20-38(28)16-7-17-39-21-27(25-19-23(35)9-11-29(25)39)31(41)33(43)37-14-5-2-6-15-37/h8-11,18-21H,1-7,12-17H2.
What are the key properties of 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione has a molecular weight of 710.47 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione is sourced from PubChem (CID 54580818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).