3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione

C25H18N4O4S — CID 22410576

IUPAC3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN=C=S)c3ccc4c(c23)OCO4)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H18N4O4S/c30-24-21(15-10-27-17-5-2-1-4-14(15)17)22(25(31)28-24)16-11-29(9-3-8-26-12-34)18-6-7-19-23(20(16)18)33-13-32-19/h1-2,4-7,10-11,27H,3,8-9,13H2,(H,28,30,31)
InChIKeyDYHVLRVUHSDSIS-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.91
Rot. Bonds6

About 3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione

3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione (PubChem CID 22410576) has the molecular formula C25H18N4O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione
PubChem CID22410576
Molecular FormulaC25H18N4O4S
Molecular Weight470.51 g/mol
Exact Mass470.10
IUPAC Name3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN=C=S)c3ccc4c(c23)OCO4)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H18N4O4S/c30-24-21(15-10-27-17-5-2-1-4-14(15)17)22(25(31)28-24)16-11-29(9-3-8-26-12-34)18-6-7-19-23(20(16)18)33-13-32-19/h1-2,4-7,10-11,27H,3,8-9,13H2,(H,28,30,31)
InChIKeyDYHVLRVUHSDSIS-UHFFFAOYSA-N
XLogP3.91
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione (CID 22410576) is 3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCN=C=S)c3ccc4c(c23)OCO4)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione?
The InChIKey is DYHVLRVUHSDSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4S/c30-24-21(15-10-27-17-5-2-1-4-14(15)17)22(25(31)28-24)16-11-29(9-3-8-26-12-34)18-6-7-19-23(20(16)18)33-13-32-19/h1-2,4-7,10-11,27H,3,8-9,13H2,(H,28,30,31).
What are the key properties of 3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione has a molecular weight of 470.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22410576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).