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

C45H54F6N6O2 — CID 158580645

IUPAC1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C1CCCc2c1ccn2CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H28F3N3O.C22H26F3N3O/c24-23(25,26)18-6-8-19(9-7-18)28-16-14-27(15-17-28)11-1-2-12-29-13-10-20-21(29)4-3-5-22(20)30;23-22(24,25)17-5-7-18(8-6-17)27-15-13-26(14-16-27)10-2-11-28-12-9-19-20(28)3-1-4-21(19)29/h6-10,13H,1-5,11-12,14-17H2;5-9,12H,1-4,10-11,13-16H2
InChIKeyHTFFIEQNDDSAGA-UHFFFAOYSA-N
MW824.96 g/mol
LogP8.87
Rot. Bonds11

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

1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 158580645) has the molecular formula C45H54F6N6O2 and a molecular weight of 824.96 g/mol. Its IUPAC name is 1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
PubChem CID158580645
Molecular FormulaC45H54F6N6O2
Molecular Weight824.96 g/mol
Exact Mass824.42
IUPAC Name1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C1CCCc2c1ccn2CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H28F3N3O.C22H26F3N3O/c24-23(25,26)18-6-8-19(9-7-18)28-16-14-27(15-17-28)11-1-2-12-29-13-10-20-21(29)4-3-5-22(20)30;23-22(24,25)17-5-7-18(8-6-17)27-15-13-26(14-16-27)10-2-11-28-12-9-19-20(28)3-1-4-21(19)29/h6-10,13H,1-5,11-12,14-17H2;5-9,12H,1-4,10-11,13-16H2
InChIKeyHTFFIEQNDDSAGA-UHFFFAOYSA-N
XLogP8.87
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.96
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 9931885
1-(4-(2-fluorophenyl)piperazin-1-yl)-2-(1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-1H-indol-3-yl)ethane-1,2-dione
CID 41429552
1-[1-[4-[3-(2-Oxo-2-piperidin-1-ylacetyl)indol-1-yl]butyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
CID 54581858
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CID 54583797
1-[1-[5-[3-(2-Oxo-2-piperidin-1-ylacetyl)indol-1-yl]pentyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
CID 54585713
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CID 54586692
1-[1-[[4-[[3-(2-Oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
CID 54586693
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CID 127041709

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-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 158580645) is 1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is O=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C1CCCc2c1ccn2CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is HTFFIEQNDDSAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O.C22H26F3N3O/c24-23(25,26)18-6-8-19(9-7-18)28-16-14-27(15-17-28)11-1-2-12-29-13-10-20-21(29)4-3-5-22(20)30;23-22(24,25)17-5-7-18(8-6-17)27-15-13-26(14-16-27)10-2-11-28-12-9-19-20(28)3-1-4-21(19)29/h6-10,13H,1-5,11-12,14-17H2;5-9,12H,1-4,10-11,13-16H2.
What are the key properties of 1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 824.96 g/mol, XLogP of 8.87, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 158580645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).