3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

C23H16BrN3O2 — CID 68745358

IUPAC3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESC=CCc1[nH]c2c(Br)cccc2c1C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O
InChIInChI=1S/C23H16BrN3O2/c1-2-6-17-18(13-8-5-9-15(24)21(13)26-17)20-19(22(28)27-23(20)29)14-11-25-16-10-4-3-7-12(14)16/h2-5,7-11,25-26H,1,6H2,(H,27,28,29)
InChIKeyMCTRLFOFCRPNNJ-UHFFFAOYSA-N
MW446.30 g/mol
LogP4.71
Rot. Bonds4

About 3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 68745358) has the molecular formula C23H16BrN3O2 and a molecular weight of 446.30 g/mol. Its IUPAC name is 3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID68745358
Molecular FormulaC23H16BrN3O2
Molecular Weight446.30 g/mol
Exact Mass445.04
IUPAC Name3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESC=CCc1[nH]c2c(Br)cccc2c1C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O
InChIInChI=1S/C23H16BrN3O2/c1-2-6-17-18(13-8-5-9-15(24)21(13)26-17)20-19(22(28)27-23(20)29)14-11-25-16-10-4-3-7-12(14)16/h2-5,7-11,25-26H,1,6H2,(H,27,28,29)
InChIKeyMCTRLFOFCRPNNJ-UHFFFAOYSA-N
XLogP4.71
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-yl)-4-(1H-pyrrol-2-yl)pyrrole-2,5-dione
CID 23650558
3-(6-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 5327725
3-(1-ethylindol-3-yl)-4-(6-prop-2-enyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 137393254
3-[2-(2-aminoethylamino)ethylamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22728646
3-(6-bromo-1-benzofuran-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 165437352
3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 134998083
3-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 24968234
3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409275
3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409561
3-[6-amino-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410652
3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410454
2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
CID 163052948

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 68745358) is 3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione is C=CCc1[nH]c2c(Br)cccc2c1C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O.
What is the InChIKey of 3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is MCTRLFOFCRPNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O2/c1-2-6-17-18(13-8-5-9-15(24)21(13)26-17)20-19(22(28)27-23(20)29)14-11-25-16-10-4-3-7-12(14)16/h2-5,7-11,25-26H,1,6H2,(H,27,28,29).
What are the key properties of 3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 446.30 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 68745358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).