3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate

C26H24N4O2S — CID 58289117

IUPAC3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)CC2=O)c2ccccc21
InChIInChI=1S/C26H24N4O2S/c1-29-14-18(16-7-2-4-9-20(16)29)24-22(31)13-23(32)25(24)19-15-30(11-6-12-33-26(27)28)21-10-5-3-8-17(19)21/h2-5,7-10,14-15H,6,11-13H2,1H3,(H3,27,28)
InChIKeyJTOZXNYQIPVQOG-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.60
Rot. Bonds6

About 3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate

3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate (PubChem CID 58289117) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate.

Molecular Properties

Compound Name3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate
PubChem CID58289117
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)CC2=O)c2ccccc21
InChIInChI=1S/C26H24N4O2S/c1-29-14-18(16-7-2-4-9-20(16)29)24-22(31)13-23(32)25(24)19-15-30(11-6-12-33-26(27)28)21-10-5-3-8-17(19)21/h2-5,7-10,14-15H,6,11-13H2,1H3,(H3,27,28)
InChIKeyJTOZXNYQIPVQOG-UHFFFAOYSA-N
XLogP4.60
TPSA93.87 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 ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate
CID 11539518
3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409723
3-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930
3-[4-amino-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409935
3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409561
3-[1-(4-aminobutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327933
3-[7-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22410208
3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 18780279
3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate
CID 22409414
3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate
CID 22410276
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate?
The IUPAC name of 3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate (CID 58289117) is 3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate.
What is the SMILES notation for 3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate?
The canonical SMILES for 3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate is [H]/N=C(\N)SCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)CC2=O)c2ccccc21.
What is the InChIKey of 3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate?
The InChIKey is JTOZXNYQIPVQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-29-14-18(16-7-2-4-9-20(16)29)24-22(31)13-23(32)25(24)19-15-30(11-6-12-33-26(27)28)21-10-5-3-8-17(19)21/h2-5,7-10,14-15H,6,11-13H2,1H3,(H3,27,28).
What are the key properties of 3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate?
3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate has a molecular weight of 456.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate is sourced from PubChem (CID 58289117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).