3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate

C28H28N6O2S — CID 123202546

IUPAC3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCCn1cc(C2=C(c3cn(C4CN4C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C28H28N6O2S/c1-30-28(29)37-13-7-12-33-14-19(17-8-3-5-10-21(17)33)24-25(27(36)31-26(24)35)20-15-34(23-16-32(23)2)22-11-6-4-9-18(20)22/h3-6,8-11,14-15,23H,7,12-13,16H2,1-2H3,(H2,29,30)(H,31,35,36)
InChIKeyMFZRHJFIWAKJQU-UHFFFAOYSA-N
MW512.64 g/mol
LogP3.67
Rot. Bonds7

About 3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate

3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate (PubChem CID 123202546) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate
PubChem CID123202546
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCCn1cc(C2=C(c3cn(C4CN4C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C28H28N6O2S/c1-30-28(29)37-13-7-12-33-14-19(17-8-3-5-10-21(17)33)24-25(27(36)31-26(24)35)20-15-34(23-16-32(23)2)22-11-6-4-9-18(20)22/h3-6,8-11,14-15,23H,7,12-13,16H2,1-2H3,(H2,29,30)(H,31,35,36)
InChIKeyMFZRHJFIWAKJQU-UHFFFAOYSA-N
XLogP3.67
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 53.67
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate
CID 90065578
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
3-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930
3-[1-(4-aminobutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327933
3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 18780279
3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate
CID 58289117
3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate
CID 11539518
3-[1-[3-(methylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780255
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780242
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate
CID 139600189
3-[1-[(2S,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 67630263

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate?
The IUPAC name of 3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate (CID 123202546) is 3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate.
What is the SMILES notation for 3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate?
The canonical SMILES for 3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate is C/N=C(\N)SCCCn1cc(C2=C(c3cn(C4CN4C)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate?
The InChIKey is MFZRHJFIWAKJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-30-28(29)37-13-7-12-33-14-19(17-8-3-5-10-21(17)33)24-25(27(36)31-26(24)35)20-15-34(23-16-32(23)2)22-11-6-4-9-18(20)22/h3-6,8-11,14-15,23H,7,12-13,16H2,1-2H3,(H2,29,30)(H,31,35,36).
What are the key properties of 3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate?
3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate has a molecular weight of 512.64 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate is sourced from PubChem (CID 123202546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).