3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione

C24H21N3O2S — CID 18780279

IUPAC3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(CCCS)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H21N3O2S/c1-26-13-17(15-7-2-4-9-19(15)26)21-22(24(29)25-23(21)28)18-14-27(11-6-12-30)20-10-5-3-8-16(18)20/h2-5,7-10,13-14,30H,6,11-12H2,1H3,(H,25,28,29)
InChIKeySAYILAXGBWKJLI-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.02
Rot. Bonds5

About 3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione

3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione (PubChem CID 18780279) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
PubChem CID18780279
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(CCCS)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H21N3O2S/c1-26-13-17(15-7-2-4-9-19(15)26)21-22(24(29)25-23(21)28)18-14-27(11-6-12-30)20-10-5-3-8-16(18)20/h2-5,7-10,13-14,30H,6,11-12H2,1H3,(H,25,28,29)
InChIKeySAYILAXGBWKJLI-UHFFFAOYSA-N
XLogP4.02
TPSA56.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione (CID 18780279) is 3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione is Cn1cc(C2=C(c3cn(CCCS)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione?
The InChIKey is SAYILAXGBWKJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-26-13-17(15-7-2-4-9-19(15)26)21-22(24(29)25-23(21)28)18-14-27(11-6-12-30)20-10-5-3-8-16(18)20/h2-5,7-10,13-14,30H,6,11-12H2,1H3,(H,25,28,29).
What are the key properties of 3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione?
3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione has a molecular weight of 415.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 18780279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).