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

C23H19N3O2S — CID 5327676

IUPAC3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione
SMILESCSc1ccc2c(c1)c(C1=C(c3cn(C)c4ccccc34)C(=O)NC1=O)cn2C
InChIInChI=1S/C23H19N3O2S/c1-25-11-16(14-6-4-5-7-18(14)25)20-21(23(28)24-22(20)27)17-12-26(2)19-9-8-13(29-3)10-15(17)19/h4-12H,1-3H3,(H,24,27,28)
InChIKeyLNUGXHAKACPLMW-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.96
Rot. Bonds3

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

3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione (PubChem CID 5327676) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione
PubChem CID5327676
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione
SMILESCSc1ccc2c(c1)c(C1=C(c3cn(C)c4ccccc34)C(=O)NC1=O)cn2C
InChIInChI=1S/C23H19N3O2S/c1-25-11-16(14-6-4-5-7-18(14)25)20-21(23(28)24-22(20)27)17-12-26(2)19-9-8-13(29-3)10-15(17)19/h4-12H,1-3H3,(H,24,27,28)
InChIKeyLNUGXHAKACPLMW-UHFFFAOYSA-N
XLogP3.96
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
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-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione (CID 5327676) is 3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione is CSc1ccc2c(c1)c(C1=C(c3cn(C)c4ccccc34)C(=O)NC1=O)cn2C.
What is the InChIKey of 3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is LNUGXHAKACPLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-25-11-16(14-6-4-5-7-18(14)25)20-21(23(28)24-22(20)27)17-12-26(2)19-9-8-13(29-3)10-15(17)19/h4-12H,1-3H3,(H,24,27,28).
What are the key properties of 3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione?
3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 401.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-4-(1-methyl-5-methylsulfanylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 5327676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).