5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione

C20H20FN7O4 — CID 164618888

IUPAC5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione
SMILESCc1ncc([N+](=O)[O-])n1Cc1cn(CCCCCN2C(=O)C(=O)c3cc(F)ccc32)nn1
InChIInChI=1S/C20H20FN7O4/c1-13-22-10-18(28(31)32)27(13)12-15-11-25(24-23-15)7-3-2-4-8-26-17-6-5-14(21)9-16(17)19(29)20(26)30/h5-6,9-11H,2-4,7-8,12H2,1H3
InChIKeyJKNRKBZRAQAIBG-UHFFFAOYSA-N
MW441.42 g/mol
LogP2.28
Rot. Bonds9

About 5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione

5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione (PubChem CID 164618888) has the molecular formula C20H20FN7O4 and a molecular weight of 441.42 g/mol. Its IUPAC name is 5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione.

Molecular Properties

Compound Name5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione
PubChem CID164618888
Molecular FormulaC20H20FN7O4
Molecular Weight441.42 g/mol
Exact Mass441.16
IUPAC Name5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione
SMILESCc1ncc([N+](=O)[O-])n1Cc1cn(CCCCCN2C(=O)C(=O)c3cc(F)ccc32)nn1
InChIInChI=1S/C20H20FN7O4/c1-13-22-10-18(28(31)32)27(13)12-15-11-25(24-23-15)7-3-2-4-8-26-17-6-5-14(21)9-16(17)19(29)20(26)30/h5-6,9-11H,2-4,7-8,12H2,1H3
InChIKeyJKNRKBZRAQAIBG-UHFFFAOYSA-N
XLogP2.28
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione?
The IUPAC name of 5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione (CID 164618888) is 5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione.
What is the SMILES notation for 5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione?
The canonical SMILES for 5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione is Cc1ncc([N+](=O)[O-])n1Cc1cn(CCCCCN2C(=O)C(=O)c3cc(F)ccc32)nn1.
What is the InChIKey of 5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione?
The InChIKey is JKNRKBZRAQAIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O4/c1-13-22-10-18(28(31)32)27(13)12-15-11-25(24-23-15)7-3-2-4-8-26-17-6-5-14(21)9-16(17)19(29)20(26)30/h5-6,9-11H,2-4,7-8,12H2,1H3.
What are the key properties of 5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione?
5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione has a molecular weight of 441.42 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione is sourced from PubChem (CID 164618888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).