2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine

C26H19F6N7O4 — CID 22409760

IUPAC2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine
SMILESN/C(=N\CCCn1cc(C2=C(c3c[nH]c4ccc(C(F)(F)F)cc34)C(=O)NC2=O)c2cc(C(F)(F)F)ccc21)N[N+](=O)[O-]
InChIInChI=1S/C26H19F6N7O4/c27-25(28,29)12-2-4-18-14(8-12)16(10-35-18)20-21(23(41)36-22(20)40)17-11-38(7-1-6-34-24(33)37-39(42)43)19-5-3-13(9-15(17)19)26(30,31)32/h2-5,8-11,35H,1,6-7H2,(H3,33,34,37)(H,36,40,41)
InChIKeyWZYGGQQQNSYMOB-UHFFFAOYSA-N
MW607.47 g/mol
LogP4.21
Rot. Bonds7

About 2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine

2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine (PubChem CID 22409760) has the molecular formula C26H19F6N7O4 and a molecular weight of 607.47 g/mol. Its IUPAC name is 2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine.

Molecular Properties

Compound Name2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine
PubChem CID22409760
Molecular FormulaC26H19F6N7O4
Molecular Weight607.47 g/mol
Exact Mass607.14
IUPAC Name2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine
SMILESN/C(=N\CCCn1cc(C2=C(c3c[nH]c4ccc(C(F)(F)F)cc34)C(=O)NC2=O)c2cc(C(F)(F)F)ccc21)N[N+](=O)[O-]
InChIInChI=1S/C26H19F6N7O4/c27-25(28,29)12-2-4-18-14(8-12)16(10-35-18)20-21(23(41)36-22(20)40)17-11-38(7-1-6-34-24(33)37-39(42)43)19-5-3-13(9-15(17)19)26(30,31)32/h2-5,8-11,35H,1,6-7H2,(H3,33,34,37)(H,36,40,41)
InChIKeyWZYGGQQQNSYMOB-UHFFFAOYSA-N
XLogP4.21
TPSA160.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.47
LogP ≤ 54.21
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-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
CID 22409989
3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
CID 22410399
3-[1-(3-aminopropyl)-5-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410266
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-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
CID 22409693
3-[1-(3-hydroxypropyl)-5-methylindol-3-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 22410438
3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
CID 22409840
3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409890
3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410190
3-[1-(2,3-dihydroxypropyl)-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409458

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine?
The IUPAC name of 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) is 2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine.
What is the SMILES notation for 2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine?
The canonical SMILES for 2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine is N/C(=N\CCCn1cc(C2=C(c3c[nH]c4ccc(C(F)(F)F)cc34)C(=O)NC2=O)c2cc(C(F)(F)F)ccc21)N[N+](=O)[O-].
What is the InChIKey of 2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine?
The InChIKey is WZYGGQQQNSYMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N7O4/c27-25(28,29)12-2-4-18-14(8-12)16(10-35-18)20-21(23(41)36-22(20)40)17-11-38(7-1-6-34-24(33)37-39(42)43)19-5-3-13(9-15(17)19)26(30,31)32/h2-5,8-11,35H,1,6-7H2,(H3,33,34,37)(H,36,40,41).
What are the key properties of 2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine?
2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine has a molecular weight of 607.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine is sourced from PubChem (CID 22409760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).