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

C21H16ClNO2 — CID 5311574

IUPAC6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESO=C(c1ccc(Cl)cc1)C1C2C=CC(C2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H16ClNO2/c22-15-9-6-12(7-10-15)19(24)18-13-5-8-14(11-13)21(18)16-3-1-2-4-17(16)23-20(21)25/h1-10,13-14,18H,11H2,(H,23,25)
InChIKeyGTULREJDOUZDPM-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.23
Rot. Bonds2

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

6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (PubChem CID 5311574) has the molecular formula C21H16ClNO2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.

Molecular Properties

Compound Name6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
PubChem CID5311574
Molecular FormulaC21H16ClNO2
Molecular Weight349.82 g/mol
Exact Mass349.09
IUPAC Name6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESO=C(c1ccc(Cl)cc1)C1C2C=CC(C2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H16ClNO2/c22-15-9-6-12(7-10-15)19(24)18-13-5-8-14(11-13)21(18)16-3-1-2-4-17(16)23-20(21)25/h1-10,13-14,18H,11H2,(H,23,25)
InChIKeyGTULREJDOUZDPM-UHFFFAOYSA-N
XLogP4.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.23
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

5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 4974515
(1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile
CID 127053093
(1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98693276
(2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98454374
(1'R,2'S,3S,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98326696
(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
(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)-1'-acetyl-2'-(4-chlorobenzoyl)-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 40937193
3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 75120829
(1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-chlorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98381299
(1'R,2'S,3S,3'aR)-1'-benzoyl-2'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98454237
(1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124773307

Frequently Asked Questions

What is the IUPAC name of 6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The IUPAC name of 6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (CID 5311574) is 6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.
What is the SMILES notation for 6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The canonical SMILES for 6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is O=C(c1ccc(Cl)cc1)C1C2C=CC(C2)C12C(=O)Nc1ccccc12.
What is the InChIKey of 6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The InChIKey is GTULREJDOUZDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2/c22-15-9-6-12(7-10-15)19(24)18-13-5-8-14(11-13)21(18)16-3-1-2-4-17(16)23-20(21)25/h1-10,13-14,18H,11H2,(H,23,25).
What are the key properties of 6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one has a molecular weight of 349.82 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is sourced from PubChem (CID 5311574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).