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

C43H52F4N6O2 — CID 66967060

IUPAC1-[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
SMILESO=C1CCCc2c1ccn2CCCCN1CCN(c2ccccc2F)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H28FN3O.C21H24F3N3O/c23-19-6-1-2-7-21(19)26-16-14-24(15-17-26)11-3-4-12-25-13-10-18-20(25)8-5-9-22(18)27;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/h1-2,6-7,10,13H,3-5,8-9,11-12,14-17H2;4-9H,1-3,10-15H2
InChIKeyBXSRJMFPEDVCSZ-UHFFFAOYSA-N
MW760.92 g/mol
LogP7.60
Rot. Bonds10

About 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

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 (PubChem CID 66967060) has the molecular formula C43H52F4N6O2 and a molecular weight of 760.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID66967060
Molecular FormulaC43H52F4N6O2
Molecular Weight760.92 g/mol
Exact Mass760.41
IUPAC Name1-[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
SMILESO=C1CCCc2c1ccn2CCCCN1CCN(c2ccccc2F)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H28FN3O.C21H24F3N3O/c23-19-6-1-2-7-21(19)26-16-14-24(15-17-26)11-3-4-12-25-13-10-18-20(25)8-5-9-22(18)27;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/h1-2,6-7,10,13H,3-5,8-9,11-12,14-17H2;4-9H,1-3,10-15H2
InChIKeyBXSRJMFPEDVCSZ-UHFFFAOYSA-N
XLogP7.60
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCc2c1ccn2CCCCN1CCN(c2ccccc2F)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is BXSRJMFPEDVCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O.C21H24F3N3O/c23-19-6-1-2-7-21(19)26-16-14-24(15-17-26)11-3-4-12-25-13-10-18-20(25)8-5-9-22(18)27;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/h1-2,6-7,10,13H,3-5,8-9,11-12,14-17H2;4-9H,1-3,10-15H2.
What are the key properties of 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?
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 has a molecular weight of 760.92 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66967060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).