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

C24H17BrN4O2S — CID 22409607

IUPAC3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN=C=S)c3ccc(Br)cc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H17BrN4O2S/c25-14-6-7-20-16(10-14)18(12-29(20)9-3-8-26-13-32)22-21(23(30)28-24(22)31)17-11-27-19-5-2-1-4-15(17)19/h1-2,4-7,10-12,27H,3,8-9H2,(H,28,30,31)
InChIKeyPBYVZLCTNWVLDK-UHFFFAOYSA-N
MW505.40 g/mol
LogP4.95
Rot. Bonds6

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

3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409607) has the molecular formula C24H17BrN4O2S and a molecular weight of 505.40 g/mol. Its IUPAC name is 3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409607
Molecular FormulaC24H17BrN4O2S
Molecular Weight505.40 g/mol
Exact Mass504.03
IUPAC Name3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN=C=S)c3ccc(Br)cc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H17BrN4O2S/c25-14-6-7-20-16(10-14)18(12-29(20)9-3-8-26-13-32)22-21(23(30)28-24(22)31)17-11-27-19-5-2-1-4-15(17)19/h1-2,4-7,10-12,27H,3,8-9H2,(H,28,30,31)
InChIKeyPBYVZLCTNWVLDK-UHFFFAOYSA-N
XLogP4.95
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.95
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-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22409607) is 3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-bromo-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(Br)cc23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is PBYVZLCTNWVLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O2S/c25-14-6-7-20-16(10-14)18(12-29(20)9-3-8-26-13-32)22-21(23(30)28-24(22)31)17-11-27-19-5-2-1-4-15(17)19/h1-2,4-7,10-12,27H,3,8-9H2,(H,28,30,31).
What are the key properties of 3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 505.40 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).