2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione

C17H8F3N5O2 — CID 175310198

IUPAC2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione
SMILES[N-]=[N+]=NC1=CN=C2C=CC(N3C(=O)c4ccccc4C3=O)(C(F)(F)F)C=C12
InChIInChI=1S/C17H8F3N5O2/c18-17(19,20)16(6-5-12-11(7-16)13(8-22-12)23-24-21)25-14(26)9-3-1-2-4-10(9)15(25)27/h1-8H
InChIKeyOIHKOPUNYBODMS-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.69
Rot. Bonds2

About 2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione

2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione (PubChem CID 175310198) has the molecular formula C17H8F3N5O2 and a molecular weight of 371.28 g/mol. Its IUPAC name is 2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione
PubChem CID175310198
Molecular FormulaC17H8F3N5O2
Molecular Weight371.28 g/mol
Exact Mass371.06
IUPAC Name2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione
SMILES[N-]=[N+]=NC1=CN=C2C=CC(N3C(=O)c4ccccc4C3=O)(C(F)(F)F)C=C12
InChIInChI=1S/C17H8F3N5O2/c18-17(19,20)16(6-5-12-11(7-16)13(8-22-12)23-24-21)25-14(26)9-3-1-2-4-10(9)15(25)27/h1-8H
InChIKeyOIHKOPUNYBODMS-UHFFFAOYSA-N
XLogP3.69
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione (CID 175310198) is 2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione is [N-]=[N+]=NC1=CN=C2C=CC(N3C(=O)c4ccccc4C3=O)(C(F)(F)F)C=C12.
What is the InChIKey of 2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione?
The InChIKey is OIHKOPUNYBODMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F3N5O2/c18-17(19,20)16(6-5-12-11(7-16)13(8-22-12)23-24-21)25-14(26)9-3-1-2-4-10(9)15(25)27/h1-8H.
What are the key properties of 2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione?
2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione has a molecular weight of 371.28 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 175310198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).