1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
C150H188F4N14O10 — CID 159700021
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CC(C)CN2CCN(C(C)c3ccccc3)CC2)c2ccccc12.CCCCC1CCN(CCCCn2cc(C(C)=O)c3ccccc32)CC1.CCCCC1CCN(CCCn2cc(C(=O)CC)c3ccccc32)CC1.COc1ccc2[nH]c3c(c2c1)CCN(CCCn1cc(C(=O)CC(C)C)c2ccccc21)C3.COc1ccc2c(C(C)=O)cn(CCCN3CCC(C(=O)c4ccccc4)CC3)c2c1.O=C(c1cn(CCCN2CCC(Oc3ccc(F)cc3)CC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C28H33N3O2.C26H33N3O.C26H30N2O3.C24H24F4N2O2.2C23H34N2O/c1-19(2)15-28(32)24-17-31(27-8-5-4-7-22(24)27)13-6-12-30-14-11-21-23-16-20(33-3)9-10-25(23)29-26(21)18-30;1-20(18-29-19-25(22(3)30)24-11-7-8-12-26(24)29)17-27-13-15-28(16-14-27)21(2)23-9-5-4-6-10-23;1-19(29)24-18-28(25-17-22(31-2)9-10-23(24)25)14-6-13-27-15-11-21(12-16-27)26(30)20-7-4-3-5-8-20;25-17-6-8-18(9-7-17)32-19-10-14-29(15-11-19)12-3-13-30-16-21(23(31)24(26,27)28)20-4-1-2-5-22(20)30;1-3-4-9-20-12-16-24(17-13-20)14-7-8-15-25-18-22(19(2)26)21-10-5-6-11-23(21)25;1-3-5-9-19-12-16-24(17-13-19)14-8-15-25-18-21(23(26)4-2)20-10-6-7-11-22(20)25/h4-5,7-10,16-17,19,29H,6,11-15,18H2,1-3H3;4-12,19-21H,13-18H2,1-3H3;3-5,7-10,17-18,21H,6,11-16H2,1-2H3;1-2,4-9,16,19H,3,10-15H2;5-6,10-11,18,20H,3-4,7-9,12-17H2,1-2H3;6-7,10-11,18-19H,3-5,8-9,12-17H2,1-2H3
InChIKeyMXMRCOFPNINYHU-UHFFFAOYSA-N
MW2423.23 g/mol
LogP32.02
Rot. Bonds48
About 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone (PubChem CID 159700021) has the molecular formula C150H188F4N14O10 and a molecular weight of 2423.23 g/mol. Its IUPAC name is 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone.
Molecular Properties
| Compound Name | 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone |
|---|---|
| PubChem CID | 159700021 |
| Molecular Formula | C150H188F4N14O10 |
| Molecular Weight | 2423.23 g/mol |
| Exact Mass | 2421.46 |
| IUPAC Name | 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone |
| SMILES | CC(=O)c1cn(CC(C)CN2CCN(C(C)c3ccccc3)CC2)c2ccccc12.CCCCC1CCN(CCCCn2cc(C(C)=O)c3ccccc32)CC1.CCCCC1CCN(CCCn2cc(C(=O)CC)c3ccccc32)CC1.COc1ccc2[nH]c3c(c2c1)CCN(CCCn1cc(C(=O)CC(C)C)c2ccccc21)C3.COc1ccc2c(C(C)=O)cn(CCCN3CCC(C(=O)c4ccccc4)CC3)c2c1.O=C(c1cn(CCCN2CCC(Oc3ccc(F)cc3)CC2)c2ccccc12)C(F)(F)F |
| InChI | InChI=1S/C28H33N3O2.C26H33N3O.C26H30N2O3.C24H24F4N2O2.2C23H34N2O/c1-19(2)15-28(32)24-17-31(27-8-5-4-7-22(24)27)13-6-12-30-14-11-21-23-16-20(33-3)9-10-25(23)29-26(21)18-30;1-20(18-29-19-25(22(3)30)24-11-7-8-12-26(24)29)17-27-13-15-28(16-14-27)21(2)23-9-5-4-6-10-23;1-19(29)24-18-28(25-17-22(31-2)9-10-23(24)25)14-6-13-27-15-11-21(12-16-27)26(30)20-7-4-3-5-8-20;25-17-6-8-18(9-7-17)32-19-10-14-29(15-11-19)12-3-13-30-16-21(23(31)24(26,27)28)20-4-1-2-5-22(20)30;1-3-4-9-20-12-16-24(17-13-20)14-7-8-15-25-18-22(19(2)26)21-10-5-6-11-23(21)25;1-3-5-9-19-12-16-24(17-13-19)14-8-15-25-18-21(23(26)4-2)20-10-6-7-11-22(20)25/h4-5,7-10,16-17,19,29H,6,11-15,18H2,1-3H3;4-12,19-21H,13-18H2,1-3H3;3-5,7-10,17-18,21H,6,11-16H2,1-2H3;1-2,4-9,16,19H,3,10-15H2;5-6,10-11,18,20H,3-4,7-9,12-17H2,1-2H3;6-7,10-11,18-19H,3-5,8-9,12-17H2,1-2H3 |
| InChIKey | MXMRCOFPNINYHU-UHFFFAOYSA-N |
| XLogP | 32.02 |
| TPSA | 215.23 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 178 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2423.23 |
| LogP ≤ 5 | 32.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone (CID 159700021) is 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone is CC(=O)c1cn(CC(C)CN2CCN(C(C)c3ccccc3)CC2)c2ccccc12.CCCCC1CCN(CCCCn2cc(C(C)=O)c3ccccc32)CC1.CCCCC1CCN(CCCn2cc(C(=O)CC)c3ccccc32)CC1.COc1ccc2[nH]c3c(c2c1)CCN(CCCn1cc(C(=O)CC(C)C)c2ccccc21)C3.COc1ccc2c(C(C)=O)cn(CCCN3CCC(C(=O)c4ccccc4)CC3)c2c1.O=C(c1cn(CCCN2CCC(Oc3ccc(F)cc3)CC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The InChIKey is MXMRCOFPNINYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2.C26H33N3O.C26H30N2O3.C24H24F4N2O2.2C23H34N2O/c1-19(2)15-28(32)24-17-31(27-8-5-4-7-22(24)27)13-6-12-30-14-11-21-23-16-20(33-3)9-10-25(23)29-26(21)18-30;1-20(18-29-19-25(22(3)30)24-11-7-8-12-26(24)29)17-27-13-15-28(16-14-27)21(2)23-9-5-4-6-10-23;1-19(29)24-18-28(25-17-22(31-2)9-10-23(24)25)14-6-13-27-15-11-21(12-16-27)26(30)20-7-4-3-5-8-20;25-17-6-8-18(9-7-17)32-19-10-14-29(15-11-19)12-3-13-30-16-21(23(31)24(26,27)28)20-4-1-2-5-22(20)30;1-3-4-9-20-12-16-24(17-13-20)14-7-8-15-25-18-22(19(2)26)21-10-5-6-11-23(21)25;1-3-5-9-19-12-16-24(17-13-19)14-8-15-25-18-21(23(26)4-2)20-10-6-7-11-22(20)25/h4-5,7-10,16-17,19,29H,6,11-15,18H2,1-3H3;4-12,19-21H,13-18H2,1-3H3;3-5,7-10,17-18,21H,6,11-16H2,1-2H3;1-2,4-9,16,19H,3,10-15H2;5-6,10-11,18,20H,3-4,7-9,12-17H2,1-2H3;6-7,10-11,18-19H,3-5,8-9,12-17H2,1-2H3.
What are the key properties of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone has a molecular weight of 2423.23 g/mol, XLogP of 32.02, 48 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone is sourced from PubChem (CID 159700021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159700021 — identifiers, structure, computed properties (public domain)
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