2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide

C17H18F3N3O4 — CID 87395363

IUPAC2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide
SMILESCCCCCN1C(=O)C2(CC2)c2cc(NC(=O)C(F)(F)F)c([N+](=O)[O-])cc21
InChIInChI=1S/C17H18F3N3O4/c1-2-3-4-7-22-12-9-13(23(26)27)11(21-14(24)17(18,19)20)8-10(12)16(5-6-16)15(22)25/h8-9H,2-7H2,1H3,(H,21,24)
InChIKeyUKHPBEXLYBNACB-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.66
Rot. Bonds6

About 2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide

2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide (PubChem CID 87395363) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide
PubChem CID87395363
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide
SMILESCCCCCN1C(=O)C2(CC2)c2cc(NC(=O)C(F)(F)F)c([N+](=O)[O-])cc21
InChIInChI=1S/C17H18F3N3O4/c1-2-3-4-7-22-12-9-13(23(26)27)11(21-14(24)17(18,19)20)8-10(12)16(5-6-16)15(22)25/h8-9H,2-7H2,1H3,(H,21,24)
InChIKeyUKHPBEXLYBNACB-UHFFFAOYSA-N
XLogP3.66
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide (CID 87395363) is 2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide is CCCCCN1C(=O)C2(CC2)c2cc(NC(=O)C(F)(F)F)c([N+](=O)[O-])cc21.
What is the InChIKey of 2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide?
The InChIKey is UKHPBEXLYBNACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-2-3-4-7-22-12-9-13(23(26)27)11(21-14(24)17(18,19)20)8-10(12)16(5-6-16)15(22)25/h8-9H,2-7H2,1H3,(H,21,24).
What are the key properties of 2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide?
2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide has a molecular weight of 385.34 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(6'-nitro-2'-oxo-1'-pentylspiro[cyclopropane-1,3'-indole]-5'-yl)acetamide is sourced from PubChem (CID 87395363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).