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

C21H13BrClN3O3 — CID 58936628

IUPAC3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2[nH]cc(C3=C(c4c(Cl)[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C21H13BrClN3O3/c1-29-10-3-5-14-11(7-10)13(8-24-14)17-18(21(28)26-20(17)27)16-12-6-9(22)2-4-15(12)25-19(16)23/h2-8,24-25H,1H3,(H,26,27,28)
InChIKeyCRIFATYPEOQZOJ-UHFFFAOYSA-N
MW470.71 g/mol
LogP4.64
Rot. Bonds3

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

3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 58936628) has the molecular formula C21H13BrClN3O3 and a molecular weight of 470.71 g/mol. Its IUPAC name is 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID58936628
Molecular FormulaC21H13BrClN3O3
Molecular Weight470.71 g/mol
Exact Mass468.98
IUPAC Name3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2[nH]cc(C3=C(c4c(Cl)[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C21H13BrClN3O3/c1-29-10-3-5-14-11(7-10)13(8-24-14)17-18(21(28)26-20(17)27)16-12-6-9(22)2-4-15(12)25-19(16)23/h2-8,24-25H,1H3,(H,26,27,28)
InChIKeyCRIFATYPEOQZOJ-UHFFFAOYSA-N
XLogP4.64
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.71
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione (CID 58936628) is 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione is COc1ccc2[nH]cc(C3=C(c4c(Cl)[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1.
What is the InChIKey of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is CRIFATYPEOQZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3O3/c1-29-10-3-5-14-11(7-10)13(8-24-14)17-18(21(28)26-20(17)27)16-12-6-9(22)2-4-15(12)25-19(16)23/h2-8,24-25H,1H3,(H,26,27,28).
What are the key properties of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 470.71 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 58936628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).