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

C25H23N5O2S — CID 139600189

IUPAC3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCCc1cn(C2=C(n3ccc4ccccc43)C(=O)NC2=O)c2ccccc12
InChIInChI=1S/C25H23N5O2S/c1-27-25(26)33-14-6-8-17-15-30(20-11-5-3-9-18(17)20)22-21(23(31)28-24(22)32)29-13-12-16-7-2-4-10-19(16)29/h2-5,7,9-13,15H,6,8,14H2,1H3,(H2,26,27)(H,28,31,32)
InChIKeyCKSIVMRJTBWJAP-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.69
Rot. Bonds6

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

3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate (PubChem CID 139600189) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate
PubChem CID139600189
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCCc1cn(C2=C(n3ccc4ccccc43)C(=O)NC2=O)c2ccccc12
InChIInChI=1S/C25H23N5O2S/c1-27-25(26)33-14-6-8-17-15-30(20-11-5-3-9-18(17)20)22-21(23(31)28-24(22)32)29-13-12-16-7-2-4-10-19(16)29/h2-5,7,9-13,15H,6,8,14H2,1H3,(H2,26,27)(H,28,31,32)
InChIKeyCKSIVMRJTBWJAP-UHFFFAOYSA-N
XLogP3.69
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3-(diethylamino)propyl]indol-1-yl]-4-indol-1-ylpyrrole-2,5-dione
CID 139600187
3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate
CID 11539518
3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327660
3-[3-[4-[1-(1-methylaziridin-2-yl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl N'-methylcarbamimidothioate
CID 123202546
3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione
CID 139600197
4-(1-methylindol-3-yl)butanamide
CID 175206986
3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate
CID 142163985
3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane
CID 160662563
ethyl 3-(1-phenylindol-3-yl)propanoate
CID 154127482
3-[1-(2-methylprop-2-enyl)indol-3-yl]propan-1-amine
CID 79185478
3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate
CID 10315672
2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione
CID 69165101

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate?
The IUPAC name of 3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate (CID 139600189) is 3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate.
What is the SMILES notation for 3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate?
The canonical SMILES for 3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate is C/N=C(\N)SCCCc1cn(C2=C(n3ccc4ccccc43)C(=O)NC2=O)c2ccccc12.
What is the InChIKey of 3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate?
The InChIKey is CKSIVMRJTBWJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-27-25(26)33-14-6-8-17-15-30(20-11-5-3-9-18(17)20)22-21(23(31)28-24(22)32)29-13-12-16-7-2-4-10-19(16)29/h2-5,7,9-13,15H,6,8,14H2,1H3,(H2,26,27)(H,28,31,32).
What are the key properties of 3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate?
3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate has a molecular weight of 457.56 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate is sourced from PubChem (CID 139600189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).