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

C69H93N9O3 — CID 87525446

IUPAC1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESCc1ccc(N2CCN(CCCCn3ccc4c3CCCC4=O)CC2)c(C)c1.Cc1ccc(N2CCN(CCCn3ccc4c3CCCC4=O)CC2)c(C)c1.Cc1ccc(N2CCN(CCn3ccc4c3CCCC4=O)CC2)c(C)c1
InChIInChI=1S/C24H33N3O.C23H31N3O.C22H29N3O/c1-19-8-9-22(20(2)18-19)27-16-14-25(15-17-27)11-3-4-12-26-13-10-21-23(26)6-5-7-24(21)28;1-18-7-8-21(19(2)17-18)26-15-13-24(14-16-26)10-4-11-25-12-9-20-22(25)5-3-6-23(20)27;1-17-6-7-20(18(2)16-17)25-14-11-23(12-15-25)10-13-24-9-8-19-21(24)4-3-5-22(19)26/h8-10,13,18H,3-7,11-12,14-17H2,1-2H3;7-9,12,17H,3-6,10-11,13-16H2,1-2H3;6-9,16H,3-5,10-15H2,1-2H3
InChIKeyCJIHFZGWMPEOAT-UHFFFAOYSA-N
MW1096.56 g/mol
LogP11.51
Rot. Bonds15

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

1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 87525446) has the molecular formula C69H93N9O3 and a molecular weight of 1096.56 g/mol. Its IUPAC name is 1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
PubChem CID87525446
Molecular FormulaC69H93N9O3
Molecular Weight1096.56 g/mol
Exact Mass1095.74
IUPAC Name1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESCc1ccc(N2CCN(CCCCn3ccc4c3CCCC4=O)CC2)c(C)c1.Cc1ccc(N2CCN(CCCn3ccc4c3CCCC4=O)CC2)c(C)c1.Cc1ccc(N2CCN(CCn3ccc4c3CCCC4=O)CC2)c(C)c1
InChIInChI=1S/C24H33N3O.C23H31N3O.C22H29N3O/c1-19-8-9-22(20(2)18-19)27-16-14-25(15-17-27)11-3-4-12-26-13-10-21-23(26)6-5-7-24(21)28;1-18-7-8-21(19(2)17-18)26-15-13-24(14-16-26)10-4-11-25-12-9-20-22(25)5-3-6-23(20)27;1-17-6-7-20(18(2)16-17)25-14-11-23(12-15-25)10-13-24-9-8-19-21(24)4-3-5-22(19)26/h8-10,13,18H,3-7,11-12,14-17H2,1-2H3;7-9,12,17H,3-6,10-11,13-16H2,1-2H3;6-9,16H,3-5,10-15H2,1-2H3
InChIKeyCJIHFZGWMPEOAT-UHFFFAOYSA-N
XLogP11.51
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.56
LogP ≤ 511.51
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-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one (CID 87525446) is 1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is Cc1ccc(N2CCN(CCCCn3ccc4c3CCCC4=O)CC2)c(C)c1.Cc1ccc(N2CCN(CCCn3ccc4c3CCCC4=O)CC2)c(C)c1.Cc1ccc(N2CCN(CCn3ccc4c3CCCC4=O)CC2)c(C)c1.
What is the InChIKey of 1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is CJIHFZGWMPEOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O.C23H31N3O.C22H29N3O/c1-19-8-9-22(20(2)18-19)27-16-14-25(15-17-27)11-3-4-12-26-13-10-21-23(26)6-5-7-24(21)28;1-18-7-8-21(19(2)17-18)26-15-13-24(14-16-26)10-4-11-25-12-9-20-22(25)5-3-6-23(20)27;1-17-6-7-20(18(2)16-17)25-14-11-23(12-15-25)10-13-24-9-8-19-21(24)4-3-5-22(19)26/h8-10,13,18H,3-7,11-12,14-17H2,1-2H3;7-9,12,17H,3-6,10-11,13-16H2,1-2H3;6-9,16H,3-5,10-15H2,1-2H3.
What are the key properties of 1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 1096.56 g/mol, XLogP of 11.51, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 87525446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).