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

C31H30Br2N4O4 — CID 53248792

IUPAC1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCC1)c1cn(CCCn2cc(C(=O)C(=O)N3CCCC3)c3cc(Br)ccc32)c2ccc(Br)cc12
InChIInChI=1S/C31H30Br2N4O4/c32-20-6-8-26-22(16-20)24(28(38)30(40)34-10-1-2-11-34)18-36(26)14-5-15-37-19-25(23-17-21(33)7-9-27(23)37)29(39)31(41)35-12-3-4-13-35/h6-9,16-19H,1-5,10-15H2
InChIKeyHVRCCWLSVQZFBD-UHFFFAOYSA-N
MW682.41 g/mol
LogP5.82
Rot. Bonds8

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

1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 53248792) has the molecular formula C31H30Br2N4O4 and a molecular weight of 682.41 g/mol. Its IUPAC name is 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID53248792
Molecular FormulaC31H30Br2N4O4
Molecular Weight682.41 g/mol
Exact Mass680.06
IUPAC Name1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCC1)c1cn(CCCn2cc(C(=O)C(=O)N3CCCC3)c3cc(Br)ccc32)c2ccc(Br)cc12
InChIInChI=1S/C31H30Br2N4O4/c32-20-6-8-26-22(16-20)24(28(38)30(40)34-10-1-2-11-34)18-36(26)14-5-15-37-19-25(23-17-21(33)7-9-27(23)37)29(39)31(41)35-12-3-4-13-35/h6-9,16-19H,1-5,10-15H2
InChIKeyHVRCCWLSVQZFBD-UHFFFAOYSA-N
XLogP5.82
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.41
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 53248792) is 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is O=C(C(=O)N1CCCC1)c1cn(CCCn2cc(C(=O)C(=O)N3CCCC3)c3cc(Br)ccc32)c2ccc(Br)cc12.
What is the InChIKey of 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is HVRCCWLSVQZFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Br2N4O4/c32-20-6-8-26-22(16-20)24(28(38)30(40)34-10-1-2-11-34)18-36(26)14-5-15-37-19-25(23-17-21(33)7-9-27(23)37)29(39)31(41)35-12-3-4-13-35/h6-9,16-19H,1-5,10-15H2.
What are the key properties of 1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[5-bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 682.41 g/mol, XLogP of 5.82, 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-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 53248792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).