5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one

C21H15ClFNO2 — CID 4974515

IUPAC5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESO=C(c1ccc(F)cc1)C1C2C=CC(C2)C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C21H15ClFNO2/c22-14-5-8-17-16(10-14)21(20(26)24-17)13-4-1-12(9-13)18(21)19(25)11-2-6-15(23)7-3-11/h1-8,10,12-13,18H,9H2,(H,24,26)
InChIKeyBFWRYHYWKZWXGI-UHFFFAOYSA-N
MW367.81 g/mol
LogP4.37
Rot. Bonds2

About 5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one

5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (PubChem CID 4974515) has the molecular formula C21H15ClFNO2 and a molecular weight of 367.81 g/mol. Its IUPAC name is 5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.

Molecular Properties

Compound Name5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
PubChem CID4974515
Molecular FormulaC21H15ClFNO2
Molecular Weight367.81 g/mol
Exact Mass367.08
IUPAC Name5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESO=C(c1ccc(F)cc1)C1C2C=CC(C2)C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C21H15ClFNO2/c22-14-5-8-17-16(10-14)21(20(26)24-17)13-4-1-12(9-13)18(21)19(25)11-2-6-15(23)7-3-11/h1-8,10,12-13,18H,9H2,(H,24,26)
InChIKeyBFWRYHYWKZWXGI-UHFFFAOYSA-N
XLogP4.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 5311574
7'-chloro-1'-(2,2-dimethylpropanoyl)-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3699043
(1'R,2'S,3R,3'aR)-1'-acetyl-2'-(4-chlorobenzoyl)-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 40937193
(1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98326961
7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4872246
(1'S,2'R,3S,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
CID 124786361
(1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
CID 98310504
CID 95371339
CID 95371339
5-chloro-3-(2-chloro-4-fluorophenyl)-3-hydroxy-1H-indol-2-one
CID 18753035
(4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(4-chlorophenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 171935805
5-fluoro-2',3'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58482281
(4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 175663536

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The IUPAC name of 5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (CID 4974515) is 5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.
What is the SMILES notation for 5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The canonical SMILES for 5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is O=C(c1ccc(F)cc1)C1C2C=CC(C2)C12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of 5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The InChIKey is BFWRYHYWKZWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO2/c22-14-5-8-17-16(10-14)21(20(26)24-17)13-4-1-12(9-13)18(21)19(25)11-2-6-15(23)7-3-11/h1-8,10,12-13,18H,9H2,(H,24,26).
What are the key properties of 5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one has a molecular weight of 367.81 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is sourced from PubChem (CID 4974515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).