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

C66H78F9N9O3 — CID 87614502

IUPAC1-[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
SMILESO=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C1CCCc2c1ccn2CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H28F3N3O.C22H26F3N3O.C21H24F3N3O/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;22-21(23,24)16-4-6-17(7-5-16)26-13-10-25(11-14-26)12-15-27-9-8-18-19(27)2-1-3-20(18)28/h6-10,13H,1-5,11-12,14-17H2;5-9,12H,1-4,10-11,13-16H2;4-9H,1-3,10-15H2
InChIKeyBHXNLVVKNFGCDL-UHFFFAOYSA-N
MW1216.39 g/mol
LogP12.71
Rot. Bonds15

About 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

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 (PubChem CID 87614502) has the molecular formula C66H78F9N9O3 and a molecular weight of 1216.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID87614502
Molecular FormulaC66H78F9N9O3
Molecular Weight1216.39 g/mol
Exact Mass1215.61
IUPAC Name1-[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
SMILESO=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C1CCCc2c1ccn2CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H28F3N3O.C22H26F3N3O.C21H24F3N3O/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;22-21(23,24)16-4-6-17(7-5-16)26-13-10-25(11-14-26)12-15-27-9-8-18-19(27)2-1-3-20(18)28/h6-10,13H,1-5,11-12,14-17H2;5-9,12H,1-4,10-11,13-16H2;4-9H,1-3,10-15H2
InChIKeyBHXNLVVKNFGCDL-UHFFFAOYSA-N
XLogP12.71
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.39
LogP ≤ 512.71
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-(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 with MolForge

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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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C1CCCc2c1ccn2CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C1CCCc2c1ccn2CCN1CCN(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-[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?
The InChIKey is BHXNLVVKNFGCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O.C22H26F3N3O.C21H24F3N3O/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;22-21(23,24)16-4-6-17(7-5-16)26-13-10-25(11-14-26)12-15-27-9-8-18-19(27)2-1-3-20(18)28/h6-10,13H,1-5,11-12,14-17H2;5-9,12H,1-4,10-11,13-16H2;4-9H,1-3,10-15H2.
What are the key properties of 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?
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 has a molecular weight of 1216.39 g/mol, XLogP of 12.71, 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-(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 is sourced from PubChem (CID 87614502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).