3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione

C29H22BrN3O2 — CID 147694840

IUPAC3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3cn(Cc4ccccc4)c4cccc(Br)c34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C29H22BrN3O2/c1-2-32-16-20(19-11-6-7-13-23(19)32)26-27(29(35)31-28(26)34)21-17-33(15-18-9-4-3-5-10-18)24-14-8-12-22(30)25(21)24/h3-14,16-17H,2,15H2,1H3,(H,31,34,35)
InChIKeyGRRQWDYJRFMPBG-UHFFFAOYSA-N
MW524.42 g/mol
LogP5.99
Rot. Bonds5

About 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione

3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione (PubChem CID 147694840) has the molecular formula C29H22BrN3O2 and a molecular weight of 524.42 g/mol. Its IUPAC name is 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione
PubChem CID147694840
Molecular FormulaC29H22BrN3O2
Molecular Weight524.42 g/mol
Exact Mass523.09
IUPAC Name3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3cn(Cc4ccccc4)c4cccc(Br)c34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C29H22BrN3O2/c1-2-32-16-20(19-11-6-7-13-23(19)32)26-27(29(35)31-28(26)34)21-17-33(15-18-9-4-3-5-10-18)24-14-8-12-22(30)25(21)24/h3-14,16-17H,2,15H2,1H3,(H,31,34,35)
InChIKeyGRRQWDYJRFMPBG-UHFFFAOYSA-N
XLogP5.99
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione
CID 174816640
3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione
CID 137393229
3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 11092743
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
3-(1-ethylindol-3-yl)-4-(6-prop-2-enyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 137393254
3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 18780279
3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione
CID 171922313
2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde
CID 11726026
4-bromo-1-ethylindole-3-carbonitrile
CID 83785299
5-[(1-benzylindol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347542
1-benzyl-3-bromo-4-ethoxyindole
CID 173153674
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780242

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione (CID 147694840) is 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione is CCn1cc(C2=C(c3cn(Cc4ccccc4)c4cccc(Br)c34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is GRRQWDYJRFMPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O2/c1-2-32-16-20(19-11-6-7-13-23(19)32)26-27(29(35)31-28(26)34)21-17-33(15-18-9-4-3-5-10-18)24-14-8-12-22(30)25(21)24/h3-14,16-17H,2,15H2,1H3,(H,31,34,35).
What are the key properties of 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione?
3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 524.42 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 147694840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).