3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate

C24H21N5O2S — CID 11539518

IUPAC3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(n3ccc4ccccc43)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H21N5O2S/c25-24(26)32-13-5-11-28-14-17(16-7-2-4-9-19(16)28)20-21(23(31)27-22(20)30)29-12-10-15-6-1-3-8-18(15)29/h1-4,6-10,12,14H,5,11,13H2,(H3,25,26)(H,27,30,31)
InChIKeyCSNHZXXZXDQDFI-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.64
Rot. Bonds6

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

3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate (PubChem CID 11539518) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate.

Molecular Properties

Compound Name3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate
PubChem CID11539518
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(n3ccc4ccccc43)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H21N5O2S/c25-24(26)32-13-5-11-28-14-17(16-7-2-4-9-19(16)28)20-21(23(31)27-22(20)30)29-12-10-15-6-1-3-8-18(15)29/h1-4,6-10,12,14H,5,11,13H2,(H3,25,26)(H,27,30,31)
InChIKeyCSNHZXXZXDQDFI-UHFFFAOYSA-N
XLogP3.64
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.64
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate
CID 58289117
3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327660
3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate
CID 90065578
3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409723
3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409561
3-[4-amino-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409935
3-[7-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22410208
3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate
CID 22410276
3-[1-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-3-yl]propyl N'-methylcarbamimidothioate
CID 139600189
3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate
CID 22409414
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(5-phenylmethoxyindol-1-yl)pyrrole-2,5-dione
CID 11692096
3-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate?
The IUPAC name of 3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate (CID 11539518) is 3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate.
What is the SMILES notation for 3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate?
The canonical SMILES for 3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate is [H]/N=C(\N)SCCCn1cc(C2=C(n3ccc4ccccc43)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate?
The InChIKey is CSNHZXXZXDQDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c25-24(26)32-13-5-11-28-14-17(16-7-2-4-9-19(16)28)20-21(23(31)27-22(20)30)29-12-10-15-6-1-3-8-18(15)29/h1-4,6-10,12,14H,5,11,13H2,(H3,25,26)(H,27,30,31).
What are the key properties of 3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate?
3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate has a molecular weight of 443.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate is sourced from PubChem (CID 11539518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).