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

C24H18N4O3S — CID 22410190

IUPAC3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN=C=S)c3ccc(O)cc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H18N4O3S/c29-14-6-7-20-16(10-14)18(12-28(20)9-3-8-25-13-32)22-21(23(30)27-24(22)31)17-11-26-19-5-2-1-4-15(17)19/h1-2,4-7,10-12,26,29H,3,8-9H2,(H,27,30,31)
InChIKeyPHAYDCXJUDDRNV-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.89
Rot. Bonds6

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

3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22410190) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22410190
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN=C=S)c3ccc(O)cc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H18N4O3S/c29-14-6-7-20-16(10-14)18(12-28(20)9-3-8-25-13-32)22-21(23(30)27-24(22)31)17-11-26-19-5-2-1-4-15(17)19/h1-2,4-7,10-12,26,29H,3,8-9H2,(H,27,30,31)
InChIKeyPHAYDCXJUDDRNV-UHFFFAOYSA-N
XLogP3.89
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409607
3-[1-(2-aminoethyl)-5-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410386
3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione
CID 22410576
3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione
CID 22409601
3-[6-hydroxy-1-[3-(methylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410250
3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410623
3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410556
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409210
2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
CID 22409989
3-[4-hydroxy-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409658
3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410487

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22410190) is 3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCN=C=S)c3ccc(O)cc23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is PHAYDCXJUDDRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c29-14-6-7-20-16(10-14)18(12-28(20)9-3-8-25-13-32)22-21(23(30)27-24(22)31)17-11-26-19-5-2-1-4-15(17)19/h1-2,4-7,10-12,26,29H,3,8-9H2,(H,27,30,31).
What are the key properties of 3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 442.50 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22410190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).