3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C21H14N2O2S — CID 5327663

IUPAC3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C21H14N2O2S/c1-23-10-14(12-6-2-4-8-16(12)23)18-19(21(25)22-20(18)24)15-11-26-17-9-5-3-7-13(15)17/h2-11H,1H3,(H,22,24,25)
InChIKeyMXXPGFCRIISOJY-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.96
Rot. Bonds2

About 3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 5327663) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID5327663
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C21H14N2O2S/c1-23-10-14(12-6-2-4-8-16(12)23)18-19(21(25)22-20(18)24)15-11-26-17-9-5-3-7-13(15)17/h2-11H,1H3,(H,22,24,25)
InChIKeyMXXPGFCRIISOJY-UHFFFAOYSA-N
XLogP3.96
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 5327663) is 3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is MXXPGFCRIISOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S/c1-23-10-14(12-6-2-4-8-16(12)23)18-19(21(25)22-20(18)24)15-11-26-17-9-5-3-7-13(15)17/h2-11H,1H3,(H,22,24,25).
What are the key properties of 3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 358.42 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 5327663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).