1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one
C105H98Cl8F9N9O10 — CID 159035439
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one
SMILESCC(=O)CC1CCN(C(=O)c2ccc(Cl)c(C(=O)n3ccc4cc(C5CC5)cc(F)c43)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C(F)(F)F)cc(F)c43)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C5CC5)cc(F)c43)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2cnc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1
InChIInChI=1S/C27H25Cl2FN2O3.C27H27Cl2FN2O2.C26H24Cl2F3N3O3.C25H22Cl2F4N2O2/c1-15(33)12-16-6-9-31(10-7-16)26(34)20-4-5-21(28)23(24(20)29)27(35)32-11-8-18-13-19(17-2-3-17)14-22(30)25(18)32;1-16(33)12-17-6-9-31(10-7-17)27(34)21-4-5-23(28)22(25(21)29)15-32-11-8-19-13-20(18-2-3-18)14-24(30)26(19)32;1-13-8-17(26(29,30)31)10-18-14(2)12-34(22(13)18)25(37)20-21(27)19(11-32-23(20)28)24(36)33-6-4-16(5-7-33)9-15(3)35;1-14(34)10-15-4-7-32(8-5-15)24(35)18-2-3-20(26)19(22(18)27)13-33-9-6-16-11-17(25(29,30)31)12-21(28)23(16)33/h4-5,8,11,13-14,16-17H,2-3,6-7,9-10,12H2,1H3;4-5,8,11,13-14,17-18H,2-3,6-7,9-10,12,15H2,1H3;8,10-12,16H,4-7,9H2,1-3H3;2-3,6,9,11-12,15H,4-5,7-8,10,13H2,1H3
InChIKeyJVKAARVVFKGVFW-UHFFFAOYSA-N
MW2100.60 g/mol
LogP26.81
Rot. Bonds20
About 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one
1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one (PubChem CID 159035439) has the molecular formula C105H98Cl8F9N9O10 and a molecular weight of 2100.60 g/mol. Its IUPAC name is 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one.
Molecular Properties
| Compound Name | 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one |
|---|---|
| PubChem CID | 159035439 |
| Molecular Formula | C105H98Cl8F9N9O10 |
| Molecular Weight | 2100.60 g/mol |
| Exact Mass | 2095.48 |
| IUPAC Name | 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one |
| SMILES | CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(C(=O)n3ccc4cc(C5CC5)cc(F)c43)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C(F)(F)F)cc(F)c43)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C5CC5)cc(F)c43)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2cnc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1 |
| InChI | InChI=1S/C27H25Cl2FN2O3.C27H27Cl2FN2O2.C26H24Cl2F3N3O3.C25H22Cl2F4N2O2/c1-15(33)12-16-6-9-31(10-7-16)26(34)20-4-5-21(28)23(24(20)29)27(35)32-11-8-18-13-19(17-2-3-17)14-22(30)25(18)32;1-16(33)12-17-6-9-31(10-7-17)27(34)21-4-5-23(28)22(25(21)29)15-32-11-8-19-13-20(18-2-3-18)14-24(30)26(19)32;1-13-8-17(26(29,30)31)10-18-14(2)12-34(22(13)18)25(37)20-21(27)19(11-32-23(20)28)24(36)33-6-4-16(5-7-33)9-15(3)35;1-14(34)10-15-4-7-32(8-5-15)24(35)18-2-3-20(26)19(22(18)27)13-33-9-6-16-11-17(25(29,30)31)12-21(28)23(16)33/h4-5,8,11,13-14,16-17H,2-3,6-7,9-10,12H2,1H3;4-5,8,11,13-14,17-18H,2-3,6-7,9-10,12,15H2,1H3;8,10-12,16H,4-7,9H2,1-3H3;2-3,6,9,11-12,15H,4-5,7-8,10,13H2,1H3 |
| InChIKey | JVKAARVVFKGVFW-UHFFFAOYSA-N |
| XLogP | 26.81 |
| TPSA | 216.27 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 141 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2100.60 |
| LogP ≤ 5 | 26.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one?
The IUPAC name of 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one (CID 159035439) is 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one?
The canonical SMILES for 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one is CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(C(=O)n3ccc4cc(C5CC5)cc(F)c43)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C(F)(F)F)cc(F)c43)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C5CC5)cc(F)c43)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2cnc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.
What is the InChIKey of 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one?
The InChIKey is JVKAARVVFKGVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN2O3.C27H27Cl2FN2O2.C26H24Cl2F3N3O3.C25H22Cl2F4N2O2/c1-15(33)12-16-6-9-31(10-7-16)26(34)20-4-5-21(28)23(24(20)29)27(35)32-11-8-18-13-19(17-2-3-17)14-22(30)25(18)32;1-16(33)12-17-6-9-31(10-7-17)27(34)21-4-5-23(28)22(25(21)29)15-32-11-8-19-13-20(18-2-3-18)14-24(30)26(19)32;1-13-8-17(26(29,30)31)10-18-14(2)12-34(22(13)18)25(37)20-21(27)19(11-32-23(20)28)24(36)33-6-4-16(5-7-33)9-15(3)35;1-14(34)10-15-4-7-32(8-5-15)24(35)18-2-3-20(26)19(22(18)27)13-33-9-6-16-11-17(25(29,30)31)12-21(28)23(16)33/h4-5,8,11,13-14,16-17H,2-3,6-7,9-10,12H2,1H3;4-5,8,11,13-14,17-18H,2-3,6-7,9-10,12,15H2,1H3;8,10-12,16H,4-7,9H2,1-3H3;2-3,6,9,11-12,15H,4-5,7-8,10,13H2,1H3.
What are the key properties of 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one?
1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one has a molecular weight of 2100.60 g/mol, XLogP of 26.81, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[[7-fluoro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one is sourced from PubChem (CID 159035439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159035439 — identifiers, structure, computed properties (public domain)
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