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

C67H87F2N9O3 — CID 87614698

IUPAC1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESCc1ccc(N2CCN(CCCn3ccc4c3CCCC4=O)CC2)cc1C.Cc1ccc(N2CCN(CCn3ccc4c3CCCC4=O)CC2)cc1C.O=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H31N3O.C22H27F2N3O.C22H29N3O/c1-18-7-8-20(17-19(18)2)25-15-13-24(14-16-25)10-4-11-26-12-9-21-22(26)5-3-6-23(21)27;23-19-7-6-17(16-20(19)24)26-14-12-25(13-15-26)9-1-2-10-27-11-8-18-21(27)4-3-5-22(18)28;1-17-6-7-19(16-18(17)2)24-13-10-23(11-14-24)12-15-25-9-8-20-21(25)4-3-5-22(20)26/h7-9,12,17H,3-6,10-11,13-16H2,1-2H3;6-8,11,16H,1-5,9-10,12-15H2;6-9,16H,3-5,10-15H2,1-2H3
InChIKeyHWKDVZVZHPXHHX-UHFFFAOYSA-N
MW1104.49 g/mol
LogP11.17
Rot. Bonds15

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

1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 87614698) has the molecular formula C67H87F2N9O3 and a molecular weight of 1104.49 g/mol. Its IUPAC name is 1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
PubChem CID87614698
Molecular FormulaC67H87F2N9O3
Molecular Weight1104.49 g/mol
Exact Mass1103.69
IUPAC Name1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESCc1ccc(N2CCN(CCCn3ccc4c3CCCC4=O)CC2)cc1C.Cc1ccc(N2CCN(CCn3ccc4c3CCCC4=O)CC2)cc1C.O=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H31N3O.C22H27F2N3O.C22H29N3O/c1-18-7-8-20(17-19(18)2)25-15-13-24(14-16-25)10-4-11-26-12-9-21-22(26)5-3-6-23(21)27;23-19-7-6-17(16-20(19)24)26-14-12-25(13-15-26)9-1-2-10-27-11-8-18-21(27)4-3-5-22(18)28;1-17-6-7-19(16-18(17)2)24-13-10-23(11-14-24)12-15-25-9-8-20-21(25)4-3-5-22(20)26/h7-9,12,17H,3-6,10-11,13-16H2,1-2H3;6-8,11,16H,1-5,9-10,12-15H2;6-9,16H,3-5,10-15H2,1-2H3
InChIKeyHWKDVZVZHPXHHX-UHFFFAOYSA-N
XLogP11.17
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.49
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)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-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one (CID 87614698) is 1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is Cc1ccc(N2CCN(CCCn3ccc4c3CCCC4=O)CC2)cc1C.Cc1ccc(N2CCN(CCn3ccc4c3CCCC4=O)CC2)cc1C.O=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is HWKDVZVZHPXHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O.C22H27F2N3O.C22H29N3O/c1-18-7-8-20(17-19(18)2)25-15-13-24(14-16-25)10-4-11-26-12-9-21-22(26)5-3-6-23(21)27;23-19-7-6-17(16-20(19)24)26-14-12-25(13-15-26)9-1-2-10-27-11-8-18-21(27)4-3-5-22(18)28;1-17-6-7-19(16-18(17)2)24-13-10-23(11-14-24)12-15-25-9-8-20-21(25)4-3-5-22(20)26/h7-9,12,17H,3-6,10-11,13-16H2,1-2H3;6-8,11,16H,1-5,9-10,12-15H2;6-9,16H,3-5,10-15H2,1-2H3.
What are the key properties of 1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 1104.49 g/mol, XLogP of 11.17, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,4-difluorophenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 87614698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).