1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one

C41H48Cl2F2N6O2 — CID 66967831

IUPAC1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCCN1CCN(c2ccc(Cl)cc2F)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H25ClFN3O.C20H23ClFN3O/c22-16-5-6-20(18(23)15-16)26-13-11-24(12-14-26)8-2-9-25-10-7-17-19(25)3-1-4-21(17)27;21-15-4-5-19(17(22)14-15)25-12-9-23(10-13-25)8-11-24-7-6-16-18(24)2-1-3-20(16)26/h5-7,10,15H,1-4,8-9,11-14H2;4-7,14H,1-3,8-13H2
InChIKeyLHGFRYYCVHGFPJ-UHFFFAOYSA-N
MW765.78 g/mol
LogP7.63
Rot. Bonds9

About 1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one

1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 66967831) has the molecular formula C41H48Cl2F2N6O2 and a molecular weight of 765.78 g/mol. Its IUPAC name is 1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
PubChem CID66967831
Molecular FormulaC41H48Cl2F2N6O2
Molecular Weight765.78 g/mol
Exact Mass764.32
IUPAC Name1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCCN1CCN(c2ccc(Cl)cc2F)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H25ClFN3O.C20H23ClFN3O/c22-16-5-6-20(18(23)15-16)26-13-11-24(12-14-26)8-2-9-25-10-7-17-19(25)3-1-4-21(17)27;21-15-4-5-19(17(22)14-15)25-12-9-23(10-13-25)8-11-24-7-6-16-18(24)2-1-3-20(16)26/h5-7,10,15H,1-4,8-9,11-14H2;4-7,14H,1-3,8-13H2
InChIKeyLHGFRYYCVHGFPJ-UHFFFAOYSA-N
XLogP7.63
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.78
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)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-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one (CID 66967831) is 1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is O=C1CCCc2c1ccn2CCCN1CCN(c2ccc(Cl)cc2F)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is LHGFRYYCVHGFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O.C20H23ClFN3O/c22-16-5-6-20(18(23)15-16)26-13-11-24(12-14-26)8-2-9-25-10-7-17-19(25)3-1-4-21(17)27;21-15-4-5-19(17(22)14-15)25-12-9-23(10-13-25)8-11-24-7-6-16-18(24)2-1-3-20(16)26/h5-7,10,15H,1-4,8-9,11-14H2;4-7,14H,1-3,8-13H2.
What are the key properties of 1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 765.78 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 66967831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).