3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione

C25H17F3N4O2S — CID 22409601

IUPAC3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN=C=S)c3cccc(C(F)(F)F)c23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H17F3N4O2S/c26-25(27,28)17-6-3-8-19-20(17)16(12-32(19)10-4-9-29-13-35)22-21(23(33)31-24(22)34)15-11-30-18-7-2-1-5-14(15)18/h1-3,5-8,11-12,30H,4,9-10H2,(H,31,33,34)
InChIKeyMMPOIEDFZYDRTO-UHFFFAOYSA-N
MW494.50 g/mol
LogP5.20
Rot. Bonds6

About 3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione

3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione (PubChem CID 22409601) has the molecular formula C25H17F3N4O2S and a molecular weight of 494.50 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione
PubChem CID22409601
Molecular FormulaC25H17F3N4O2S
Molecular Weight494.50 g/mol
Exact Mass494.10
IUPAC Name3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN=C=S)c3cccc(C(F)(F)F)c23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H17F3N4O2S/c26-25(27,28)17-6-3-8-19-20(17)16(12-32(19)10-4-9-29-13-35)22-21(23(33)31-24(22)34)15-11-30-18-7-2-1-5-14(15)18/h1-3,5-8,11-12,30H,4,9-10H2,(H,31,33,34)
InChIKeyMMPOIEDFZYDRTO-UHFFFAOYSA-N
XLogP5.20
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione (CID 22409601) is 3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCN=C=S)c3cccc(C(F)(F)F)c23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione?
The InChIKey is MMPOIEDFZYDRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2S/c26-25(27,28)17-6-3-8-19-20(17)16(12-32(19)10-4-9-29-13-35)22-21(23(33)31-24(22)34)15-11-30-18-7-2-1-5-14(15)18/h1-3,5-8,11-12,30H,4,9-10H2,(H,31,33,34).
What are the key properties of 3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione has a molecular weight of 494.50 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22409601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).