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

C26H24N4O2S — CID 90065578

IUPAC3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate
SMILES[H]/N=C(\C)SCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C26H24N4O2S/c1-16(27)33-13-7-12-30-15-20(18-9-4-6-11-22(18)30)24-23(25(31)28-26(24)32)19-14-29(2)21-10-5-3-8-17(19)21/h3-6,8-11,14-15,27H,7,12-13H2,1-2H3,(H,28,31,32)/b27-16+
InChIKeyHXQNDFLKMPNAST-JVWAILMASA-N
MW456.57 g/mol
LogP4.82
Rot. Bonds6

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

3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate (PubChem CID 90065578) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate.

Molecular Properties

Compound Name3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate
PubChem CID90065578
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate
SMILES[H]/N=C(\C)SCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C26H24N4O2S/c1-16(27)33-13-7-12-30-15-20(18-9-4-6-11-22(18)30)24-23(25(31)28-26(24)32)19-14-29(2)21-10-5-3-8-17(19)21/h3-6,8-11,14-15,27H,7,12-13H2,1-2H3,(H,28,31,32)/b27-16+
InChIKeyHXQNDFLKMPNAST-JVWAILMASA-N
XLogP4.82
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.82
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'}

Analyze 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate 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-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930
3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 18780279
3-[1-(4-aminobutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327933
3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate
CID 58289117
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780242
3-[1-[3-(methylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780255
3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate
CID 11539518
N-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]benzenesulfonamide
CID 18780314
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
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-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409723
3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 139688082

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate?
The IUPAC name of 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate (CID 90065578) is 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate.
What is the SMILES notation for 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate?
The canonical SMILES for 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate is [H]/N=C(\C)SCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate?
The InChIKey is HXQNDFLKMPNAST-JVWAILMASA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-16(27)33-13-7-12-30-15-20(18-9-4-6-11-22(18)30)24-23(25(31)28-26(24)32)19-14-29(2)21-10-5-3-8-17(19)21/h3-6,8-11,14-15,27H,7,12-13H2,1-2H3,(H,28,31,32)/b27-16+.
What are the key properties of 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate?
3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate has a molecular weight of 456.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate is sourced from PubChem (CID 90065578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).