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

C24H20BrN5O2S — CID 22409561

IUPAC3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(Br)cccc21
InChIInChI=1S/C24H20BrN5O2S/c25-16-6-3-8-18-19(16)15(12-30(18)9-4-10-33-24(26)27)21-20(22(31)29-23(21)32)14-11-28-17-7-2-1-5-13(14)17/h1-3,5-8,11-12,28H,4,9-10H2,(H3,26,27)(H,29,31,32)
InChIKeyAMGJWBLXOSYIMK-UHFFFAOYSA-N
MW522.43 g/mol
LogP4.47
Rot. Bonds6

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

3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate (PubChem CID 22409561) has the molecular formula C24H20BrN5O2S and a molecular weight of 522.43 g/mol. Its IUPAC name is 3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate.

Molecular Properties

Compound Name3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
PubChem CID22409561
Molecular FormulaC24H20BrN5O2S
Molecular Weight522.43 g/mol
Exact Mass521.05
IUPAC Name3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(Br)cccc21
InChIInChI=1S/C24H20BrN5O2S/c25-16-6-3-8-18-19(16)15(12-30(18)9-4-10-33-24(26)27)21-20(22(31)29-23(21)32)14-11-28-17-7-2-1-5-13(14)17/h1-3,5-8,11-12,28H,4,9-10H2,(H3,26,27)(H,29,31,32)
InChIKeyAMGJWBLXOSYIMK-UHFFFAOYSA-N
XLogP4.47
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate?
The IUPAC name of 3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate (CID 22409561) is 3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate.
What is the SMILES notation for 3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate?
The canonical SMILES for 3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate is [H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(Br)cccc21.
What is the InChIKey of 3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate?
The InChIKey is AMGJWBLXOSYIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O2S/c25-16-6-3-8-18-19(16)15(12-30(18)9-4-10-33-24(26)27)21-20(22(31)29-23(21)32)14-11-28-17-7-2-1-5-13(14)17/h1-3,5-8,11-12,28H,4,9-10H2,(H3,26,27)(H,29,31,32).
What are the key properties of 3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate?
3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate has a molecular weight of 522.43 g/mol, XLogP of 4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate is sourced from PubChem (CID 22409561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).