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

C24H20BrN7O4 — CID 22409989

IUPAC2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
SMILESN/C(=N\CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21)N[N+](=O)[O-]
InChIInChI=1S/C24H20BrN7O4/c25-13-6-7-19-15(10-13)17(12-31(19)9-3-8-27-24(26)30-32(35)36)21-20(22(33)29-23(21)34)16-11-28-18-5-2-1-4-14(16)18/h1-2,4-7,10-12,28H,3,8-9H2,(H3,26,27,30)(H,29,33,34)
InChIKeyROSJWTPAAQRFSB-UHFFFAOYSA-N
MW550.37 g/mol
LogP2.94
Rot. Bonds7

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

2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine (PubChem CID 22409989) has the molecular formula C24H20BrN7O4 and a molecular weight of 550.37 g/mol. Its IUPAC name is 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine.

Molecular Properties

Compound Name2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
PubChem CID22409989
Molecular FormulaC24H20BrN7O4
Molecular Weight550.37 g/mol
Exact Mass549.08
IUPAC Name2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
SMILESN/C(=N\CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21)N[N+](=O)[O-]
InChIInChI=1S/C24H20BrN7O4/c25-13-6-7-19-15(10-13)17(12-31(19)9-3-8-27-24(26)30-32(35)36)21-20(22(33)29-23(21)34)16-11-28-18-5-2-1-4-14(16)18/h1-2,4-7,10-12,28H,3,8-9H2,(H3,26,27,30)(H,29,33,34)
InChIKeyROSJWTPAAQRFSB-UHFFFAOYSA-N
XLogP2.94
TPSA160.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.37
LogP ≤ 52.94
H-Bond Donors ≤ 54
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
CID 22409873
2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine
CID 22409760
3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409607
2-[3-[7-fluoro-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
CID 22409369
2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine
CID 22410022
3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409275
3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
CID 22409840
3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410190
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3-[1-(2-aminoethyl)-5-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410386
3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409298
3-[1-[3-(ethylamino)propyl]-5-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410496

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
The IUPAC name of 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine (CID 22409989) is 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine.
What is the SMILES notation for 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
The canonical SMILES for 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine is N/C(=N\CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21)N[N+](=O)[O-].
What is the InChIKey of 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
The InChIKey is ROSJWTPAAQRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN7O4/c25-13-6-7-19-15(10-13)17(12-31(19)9-3-8-27-24(26)30-32(35)36)21-20(22(33)29-23(21)34)16-11-28-18-5-2-1-4-14(16)18/h1-2,4-7,10-12,28H,3,8-9H2,(H3,26,27,30)(H,29,33,34).
What are the key properties of 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine has a molecular weight of 550.37 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine is sourced from PubChem (CID 22409989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).