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

C24H21BrN4O2 — CID 22409275

IUPAC3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C24H21BrN4O2/c1-28(2)9-10-29-13-18(16-11-14(25)7-8-20(16)29)22-21(23(30)27-24(22)31)17-12-26-19-6-4-3-5-15(17)19/h3-8,11-13,26H,9-10H2,1-2H3,(H,27,30,31)
InChIKeyJZRRLSIHQFKKOO-UHFFFAOYSA-N
MW477.36 g/mol
LogP4.01
Rot. Bonds5

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

3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409275) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409275
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC Name3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C24H21BrN4O2/c1-28(2)9-10-29-13-18(16-11-14(25)7-8-20(16)29)22-21(23(30)27-24(22)31)17-12-26-19-6-4-3-5-15(17)19/h3-8,11-13,26H,9-10H2,1-2H3,(H,27,30,31)
InChIKeyJZRRLSIHQFKKOO-UHFFFAOYSA-N
XLogP4.01
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22409275) is 3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CN(C)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21.
What is the InChIKey of 3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is JZRRLSIHQFKKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c1-28(2)9-10-29-13-18(16-11-14(25)7-8-20(16)29)22-21(23(30)27-24(22)31)17-12-26-19-6-4-3-5-15(17)19/h3-8,11-13,26H,9-10H2,1-2H3,(H,27,30,31).
What are the key properties of 3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 477.36 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).