3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

C21H17BrN2O5 — CID 46231221

IUPAC3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C21H17BrN2O5/c1-27-15-6-10(7-16(28-2)19(15)29-3)17-18(21(26)24-20(17)25)13-9-23-14-5-4-11(22)8-12(13)14/h4-9,23H,1-3H3,(H,24,25,26)
InChIKeyAQXIMVWUURMKKC-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.52
Rot. Bonds5

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

3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (PubChem CID 46231221) has the molecular formula C21H17BrN2O5 and a molecular weight of 457.28 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
PubChem CID46231221
Molecular FormulaC21H17BrN2O5
Molecular Weight457.28 g/mol
Exact Mass456.03
IUPAC Name3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C21H17BrN2O5/c1-27-15-6-10(7-16(28-2)19(15)29-3)17-18(21(26)24-20(17)25)13-9-23-14-5-4-11(22)8-12(13)14/h4-9,23H,1-3H3,(H,24,25,26)
InChIKeyAQXIMVWUURMKKC-UHFFFAOYSA-N
XLogP3.52
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (CID 46231221) is 3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is COc1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)cc(OC)c1OC.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is AQXIMVWUURMKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O5/c1-27-15-6-10(7-16(28-2)19(15)29-3)17-18(21(26)24-20(17)25)13-9-23-14-5-4-11(22)8-12(13)14/h4-9,23H,1-3H3,(H,24,25,26).
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 457.28 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 46231221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).