3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione

C25H22Br2N4O2 — CID 67769051

IUPAC3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCNC(Br)CCc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C25H22Br2N4O2/c1-2-28-21(27)8-4-13-3-6-19-15(9-13)17(11-29-19)22-23(25(33)31-24(22)32)18-12-30-20-7-5-14(26)10-16(18)20/h3,5-7,9-12,21,28-30H,2,4,8H2,1H3,(H,31,32,33)
InChIKeyUDSMYOIRWGJUMX-UHFFFAOYSA-N
MW570.29 g/mol
LogP5.24
Rot. Bonds7

About 3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione

3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 67769051) has the molecular formula C25H22Br2N4O2 and a molecular weight of 570.29 g/mol. Its IUPAC name is 3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID67769051
Molecular FormulaC25H22Br2N4O2
Molecular Weight570.29 g/mol
Exact Mass568.01
IUPAC Name3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCNC(Br)CCc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C25H22Br2N4O2/c1-2-28-21(27)8-4-13-3-6-19-15(9-13)17(11-29-19)22-23(25(33)31-24(22)32)18-12-30-20-7-5-14(26)10-16(18)20/h3,5-7,9-12,21,28-30H,2,4,8H2,1H3,(H,31,32,33)
InChIKeyUDSMYOIRWGJUMX-UHFFFAOYSA-N
XLogP5.24
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.29
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
CID 67768917
3,4-bis(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 22410468
3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
CID 22409840
3,4-bis[6-(methoxymethyl)-1H-indol-3-yl]pyrrole-2,5-dione
CID 70340325
1-(5-bromo-1H-indol-3-yl)-2-(ethylamino)propan-1-one
CID 162765701
3-[5-[3-chloro-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-chloro-1H-indol-3-yl)pyrrole-2,5-dione
CID 67769294
3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409275
6-bromo-3-ethyl-1H-quinolin-4-one
CID 123462325
3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409298
3-(6-bromo-1-benzofuran-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 165437352
3-bromo-6-butyl-1H-quinolin-4-one
CID 114759349
1-(5-bromo-1H-indol-3-yl)-2-propylpentan-1-one
CID 82985397

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione (CID 67769051) is 3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione is CCNC(Br)CCc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1.
What is the InChIKey of 3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is UDSMYOIRWGJUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2N4O2/c1-2-28-21(27)8-4-13-3-6-19-15(9-13)17(11-29-19)22-23(25(33)31-24(22)32)18-12-30-20-7-5-14(26)10-16(18)20/h3,5-7,9-12,21,28-30H,2,4,8H2,1H3,(H,31,32,33).
What are the key properties of 3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 570.29 g/mol, XLogP of 5.24, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-bromo-3-(ethylamino)propyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67769051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).