3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione

C25H18BrN5O2 — CID 10228767

IUPAC3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(C)c4cc(-n5ccnc5)ccc34)C(=O)NC2=O)c2ccc(Br)cc21
InChIInChI=1S/C25H18BrN5O2/c1-29-11-18(16-5-3-14(26)9-20(16)29)22-23(25(33)28-24(22)32)19-12-30(2)21-10-15(4-6-17(19)21)31-8-7-27-13-31/h3-13H,1-2H3,(H,28,32,33)
InChIKeyDGXDDUAYTVVYJC-UHFFFAOYSA-N
MW500.36 g/mol
LogP4.19
Rot. Bonds3

About 3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione

3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 10228767) has the molecular formula C25H18BrN5O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is 3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID10228767
Molecular FormulaC25H18BrN5O2
Molecular Weight500.36 g/mol
Exact Mass499.06
IUPAC Name3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(C)c4cc(-n5ccnc5)ccc34)C(=O)NC2=O)c2ccc(Br)cc21
InChIInChI=1S/C25H18BrN5O2/c1-29-11-18(16-5-3-14(26)9-20(16)29)22-23(25(33)28-24(22)32)19-12-30(2)21-10-15(4-6-17(19)21)31-8-7-27-13-31/h3-13H,1-2H3,(H,28,32,33)
InChIKeyDGXDDUAYTVVYJC-UHFFFAOYSA-N
XLogP4.19
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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6-bromo-3-ethyl-1-methylindole
CID 115042453
methoxy-methylidene-[1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-6-yl]azanium
CID 142057078
5-imidazol-1-yl-2-benzofuran-1,3-dione
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4-bromo-N'-(4-imidazol-1-ylbenzoyl)-1-methylpyrrole-2-carbohydrazide
CID 36626321
3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile
CID 15513678
3-[2-(imidazole-1-carbonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 19696310
2-bromo-5-imidazol-1-ylphenol
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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione (CID 10228767) is 3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3cn(C)c4cc(-n5ccnc5)ccc34)C(=O)NC2=O)c2ccc(Br)cc21.
What is the InChIKey of 3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is DGXDDUAYTVVYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O2/c1-29-11-18(16-5-3-14(26)9-20(16)29)22-23(25(33)28-24(22)32)19-12-30(2)21-10-15(4-6-17(19)21)31-8-7-27-13-31/h3-13H,1-2H3,(H,28,32,33).
What are the key properties of 3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione?
3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 500.36 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1-methylindol-3-yl)-4-(6-imidazol-1-yl-1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 10228767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).