1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

C137H152N16O17 — CID 158640206

IUPAC1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESC=C(OC(C)(C)C)N1CCN(C(=O)C(=O)c2c[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc23)CC1.CC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.CC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.COc1cc2[nH]cc(C(=O)C(=O)N3CCN(C)CC3)c2cc1C(=O)N1CCC(Cc2ccccc2)CC1.O=C(C(=O)N1CCNCC1)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C33H40N4O4.C29H34N4O4.C27H30N4O3.2C24H24N2O3/c1-23(41-33(2,3)4)35-16-18-37(19-17-35)32(40)30(38)28-22-34-29-11-10-26(21-27(28)29)31(39)36-14-12-25(13-15-36)20-24-8-6-5-7-9-24;1-31-12-14-33(15-13-31)29(36)27(34)24-19-30-25-18-26(37-2)23(17-22(24)25)28(35)32-10-8-21(9-11-32)16-20-6-4-3-5-7-20;32-25(27(34)31-14-10-28-11-15-31)23-18-29-24-7-6-21(17-22(23)24)26(33)30-12-8-20(9-13-30)16-19-4-2-1-3-5-19;2*1-16(27)23(28)21-15-25-22-8-7-19(14-20(21)22)24(29)26-11-9-18(10-12-26)13-17-5-3-2-4-6-17/h5-11,21-22,25,34H,1,12-20H2,2-4H3;3-7,17-19,21,30H,8-16H2,1-2H3;1-7,17-18,20,28-29H,8-16H2;2*2-8,14-15,18,25H,9-13H2,1H3
InChIKeyIAGYOVMXYKTGHX-UHFFFAOYSA-N
MW2294.82 g/mol
LogP19.05
Rot. Bonds28

About 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 158640206) has the molecular formula C137H152N16O17 and a molecular weight of 2294.82 g/mol. Its IUPAC name is 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
PubChem CID158640206
Molecular FormulaC137H152N16O17
Molecular Weight2294.82 g/mol
Exact Mass2293.15
IUPAC Name1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESC=C(OC(C)(C)C)N1CCN(C(=O)C(=O)c2c[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc23)CC1.CC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.CC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.COc1cc2[nH]cc(C(=O)C(=O)N3CCN(C)CC3)c2cc1C(=O)N1CCC(Cc2ccccc2)CC1.O=C(C(=O)N1CCNCC1)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C33H40N4O4.C29H34N4O4.C27H30N4O3.2C24H24N2O3/c1-23(41-33(2,3)4)35-16-18-37(19-17-35)32(40)30(38)28-22-34-29-11-10-26(21-27(28)29)31(39)36-14-12-25(13-15-36)20-24-8-6-5-7-9-24;1-31-12-14-33(15-13-31)29(36)27(34)24-19-30-25-18-26(37-2)23(17-22(24)25)28(35)32-10-8-21(9-11-32)16-20-6-4-3-5-7-20;32-25(27(34)31-14-10-28-11-15-31)23-18-29-24-7-6-21(17-22(23)24)26(33)30-12-8-20(9-13-30)16-19-4-2-1-3-5-19;2*1-16(27)23(28)21-15-25-22-8-7-19(14-20(21)22)24(29)26-11-9-18(10-12-26)13-17-5-3-2-4-6-17/h5-11,21-22,25,34H,1,12-20H2,2-4H3;3-7,17-19,21,30H,8-16H2,1-2H3;1-7,17-18,20,28-29H,8-16H2;2*2-8,14-15,18,25H,9-13H2,1H3
InChIKeyIAGYOVMXYKTGHX-UHFFFAOYSA-N
XLogP19.05
TPSA397.89 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002294.82
LogP ≤ 519.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione with MolForge

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Related Compounds

2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 9826444
Ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate
CID 10129057
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
CID 10174517
1-[5-[4-[(4-Fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione
CID 10289400
1-(2,5-Dimethylpiperazin-1-yl)-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione
CID 10289644
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione
CID 10312093
1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
CID 20763736
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 20763740
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 20763741
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione
CID 20763742
2-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 20763764
tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 20763814

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (CID 158640206) is 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is C=C(OC(C)(C)C)N1CCN(C(=O)C(=O)c2c[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc23)CC1.CC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.CC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.COc1cc2[nH]cc(C(=O)C(=O)N3CCN(C)CC3)c2cc1C(=O)N1CCC(Cc2ccccc2)CC1.O=C(C(=O)N1CCNCC1)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.
What is the InChIKey of 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is IAGYOVMXYKTGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4.C29H34N4O4.C27H30N4O3.2C24H24N2O3/c1-23(41-33(2,3)4)35-16-18-37(19-17-35)32(40)30(38)28-22-34-29-11-10-26(21-27(28)29)31(39)36-14-12-25(13-15-36)20-24-8-6-5-7-9-24;1-31-12-14-33(15-13-31)29(36)27(34)24-19-30-25-18-26(37-2)23(17-22(24)25)28(35)32-10-8-21(9-11-32)16-20-6-4-3-5-7-20;32-25(27(34)31-14-10-28-11-15-31)23-18-29-24-7-6-21(17-22(23)24)26(33)30-12-8-20(9-13-30)16-19-4-2-1-3-5-19;2*1-16(27)23(28)21-15-25-22-8-7-19(14-20(21)22)24(29)26-11-9-18(10-12-26)13-17-5-3-2-4-6-17/h5-11,21-22,25,34H,1,12-20H2,2-4H3;3-7,17-19,21,30H,8-16H2,1-2H3;1-7,17-18,20,28-29H,8-16H2;2*2-8,14-15,18,25H,9-13H2,1H3.
What are the key properties of 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 2294.82 g/mol, XLogP of 19.05, 28 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]ethane-1,2-dione;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione;bis(1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione);1-[5-(4-benzylpiperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 158640206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).