1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one

C66H75F12N9O3 — CID 87526211

IUPAC1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1.O=C1CCCc2c1ccn2CCCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F4N3O.C22H25F4N3O.C21H23F4N3O/c24-20-7-6-17(16-19(20)23(25,26)27)29-14-12-28(13-15-29)9-1-2-10-30-11-8-18-21(30)4-3-5-22(18)31;23-19-6-5-16(15-18(19)22(24,25)26)28-13-11-27(12-14-28)8-2-9-29-10-7-17-20(29)3-1-4-21(17)30;22-18-5-4-15(14-17(18)21(23,24)25)27-11-8-26(9-12-27)10-13-28-7-6-16-19(28)2-1-3-20(16)29/h6-8,11,16H,1-5,9-10,12-15H2;5-7,10,15H,1-4,8-9,11-14H2;4-7,14H,1-3,8-13H2
InChIKeyQPXXZUJXXVFESQ-UHFFFAOYSA-N
MW1270.36 g/mol
LogP13.13
Rot. Bonds15

About 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one

1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 87526211) has the molecular formula C66H75F12N9O3 and a molecular weight of 1270.36 g/mol. Its IUPAC name is 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
PubChem CID87526211
Molecular FormulaC66H75F12N9O3
Molecular Weight1270.36 g/mol
Exact Mass1269.58
IUPAC Name1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1.O=C1CCCc2c1ccn2CCCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F4N3O.C22H25F4N3O.C21H23F4N3O/c24-20-7-6-17(16-19(20)23(25,26)27)29-14-12-28(13-15-29)9-1-2-10-30-11-8-18-21(30)4-3-5-22(18)31;23-19-6-5-16(15-18(19)22(24,25)26)28-13-11-27(12-14-28)8-2-9-29-10-7-17-20(29)3-1-4-21(17)30;22-18-5-4-15(14-17(18)21(23,24)25)27-11-8-26(9-12-27)10-13-28-7-6-16-19(28)2-1-3-20(16)29/h6-8,11,16H,1-5,9-10,12-15H2;5-7,10,15H,1-4,8-9,11-14H2;4-7,14H,1-3,8-13H2
InChIKeyQPXXZUJXXVFESQ-UHFFFAOYSA-N
XLogP13.13
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.36
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one with MolForge

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Related Compounds

1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one
CID 9931885
Unii-X2QU3BS593
CID 9822557
1-{2-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]ethyl}-1,5,6,7-tetrahydroindol-4-one
CID 10111025
1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
CID 23515008
1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
CID 23515010
1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one
CID 23515015
1-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
CID 66967060
1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
CID 67311862
1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one
CID 67313908
1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
CID 68414633
1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
CID 87614502
3-(3-Fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one
CID 118606897

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one (CID 87526211) is 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is O=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1.O=C1CCCc2c1ccn2CCCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is QPXXZUJXXVFESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O.C22H25F4N3O.C21H23F4N3O/c24-20-7-6-17(16-19(20)23(25,26)27)29-14-12-28(13-15-29)9-1-2-10-30-11-8-18-21(30)4-3-5-22(18)31;23-19-6-5-16(15-18(19)22(24,25)26)28-13-11-27(12-14-28)8-2-9-29-10-7-17-20(29)3-1-4-21(17)30;22-18-5-4-15(14-17(18)21(23,24)25)27-11-8-26(9-12-27)10-13-28-7-6-16-19(28)2-1-3-20(16)29/h6-8,11,16H,1-5,9-10,12-15H2;5-7,10,15H,1-4,8-9,11-14H2;4-7,14H,1-3,8-13H2.
What are the key properties of 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 1270.36 g/mol, XLogP of 13.13, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 87526211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).