5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one

C17H17ClF3NO — CID 163478532

IUPAC5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one
SMILESC=CC/C(Cl)=C(C1=CCC2NC(=O)CC2=C1)\C(=C/C)C(F)(F)F
InChIInChI=1S/C17H17ClF3NO/c1-3-5-13(18)16(12(4-2)17(19,20)21)10-6-7-14-11(8-10)9-15(23)22-14/h3-4,6,8,14H,1,5,7,9H2,2H3,(H,22,23)/b12-4+,16-13+
InChIKeyCCOMGJXIINSVGA-KTEQSJLQSA-N
MW343.78 g/mol
LogP4.71
Rot. Bonds4

About 5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one

5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one (PubChem CID 163478532) has the molecular formula C17H17ClF3NO and a molecular weight of 343.78 g/mol. Its IUPAC name is 5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one.

Molecular Properties

Compound Name5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one
PubChem CID163478532
Molecular FormulaC17H17ClF3NO
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Name5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one
SMILESC=CC/C(Cl)=C(C1=CCC2NC(=O)CC2=C1)\C(=C/C)C(F)(F)F
InChIInChI=1S/C17H17ClF3NO/c1-3-5-13(18)16(12(4-2)17(19,20)21)10-6-7-14-11(8-10)9-15(23)22-14/h3-4,6,8,14H,1,5,7,9H2,2H3,(H,22,23)/b12-4+,16-13+
InChIKeyCCOMGJXIINSVGA-KTEQSJLQSA-N
XLogP4.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-3,4-dimethyl-7,7a-dihydro-1H-indol-2-one
CID 68312183
2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one
CID 154642013
5-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-methylpyrrolidin-2-one
CID 164090745
5-Methyl-1,3,7,7a-tetrahydroindol-2-one
CID 68283433
5-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidin-2-one
CID 124095191
4-Methyl-1,3,7,7a-tetrahydroindol-2-one
CID 132193728
5-(4-Chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one
CID 155394670
(5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one
CID 155714141
ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one
CID 155744201

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one?
The IUPAC name of 5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one (CID 163478532) is 5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one.
What is the SMILES notation for 5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one?
The canonical SMILES for 5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one is C=CC/C(Cl)=C(C1=CCC2NC(=O)CC2=C1)\C(=C/C)C(F)(F)F.
What is the InChIKey of 5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one?
The InChIKey is CCOMGJXIINSVGA-KTEQSJLQSA-N. The full InChI is InChI=1S/C17H17ClF3NO/c1-3-5-13(18)16(12(4-2)17(19,20)21)10-6-7-14-11(8-10)9-15(23)22-14/h3-4,6,8,14H,1,5,7,9H2,2H3,(H,22,23)/b12-4+,16-13+.
What are the key properties of 5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one?
5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one has a molecular weight of 343.78 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one is sourced from PubChem (CID 163478532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).