4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone
C102H97Cl9F8N10O9 — CID 160692431
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone
SMILESCC(=O)C1CC(N2CCN(C(=O)c3ccc(Cl)c(Cc4cc5ccc(C(F)(F)F)cc5n4C)c3Cl)CC2)C1.CC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4ccc(C(F)(F)F)cc4n3C)c2Cl)CC1O.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(Cl)cc(C#N)cc4n3C)c2Cl)CC1.Cn1c(Cc2c(Cl)ccc(C(=O)N3CCOCC3)c2Cl)cc2cc(C(C)(F)F)ccc21
InChIInChI=1S/C28H28Cl2F3N3O2.C26H24Cl3N3O2.C25H23Cl2F3N2O3.C23H22Cl2F2N2O2/c1-16(37)18-12-21(13-18)35-7-9-36(10-8-35)27(38)22-5-6-24(29)23(26(22)30)15-20-11-17-3-4-19(28(31,32)33)14-25(17)34(20)2;1-15(33)9-16-5-7-32(8-6-16)26(34)19-3-4-22(27)21(25(19)29)13-18-12-20-23(28)10-17(14-30)11-24(20)31(18)2;1-13(33)17-7-8-32(12-22(17)34)24(35)18-5-6-20(26)19(23(18)27)11-16-9-14-3-4-15(25(28,29)30)10-21(14)31(16)2;1-23(26,27)15-3-6-20-14(11-15)12-16(28(20)2)13-18-19(24)5-4-17(21(18)25)22(30)29-7-9-31-10-8-29/h3-6,11,14,18,21H,7-10,12-13,15H2,1-2H3;3-4,10-12,16H,5-9,13H2,1-2H3;3-6,9-10,17,22,34H,7-8,11-12H2,1-2H3;3-6,11-12H,7-10,13H2,1-2H3
InChIKeyRPORACOJDAEQII-UHFFFAOYSA-N
MW2078.02 g/mol
LogP23.82
Rot. Bonds18
About 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone
4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone (PubChem CID 160692431) has the molecular formula C102H97Cl9F8N10O9 and a molecular weight of 2078.02 g/mol. Its IUPAC name is 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone.
Molecular Properties
| Compound Name | 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone |
|---|---|
| PubChem CID | 160692431 |
| Molecular Formula | C102H97Cl9F8N10O9 |
| Molecular Weight | 2078.02 g/mol |
| Exact Mass | 2072.45 |
| IUPAC Name | 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone |
| SMILES | CC(=O)C1CC(N2CCN(C(=O)c3ccc(Cl)c(Cc4cc5ccc(C(F)(F)F)cc5n4C)c3Cl)CC2)C1.CC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4ccc(C(F)(F)F)cc4n3C)c2Cl)CC1O.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(Cl)cc(C#N)cc4n3C)c2Cl)CC1.Cn1c(Cc2c(Cl)ccc(C(=O)N3CCOCC3)c2Cl)cc2cc(C(C)(F)F)ccc21 |
| InChI | InChI=1S/C28H28Cl2F3N3O2.C26H24Cl3N3O2.C25H23Cl2F3N2O3.C23H22Cl2F2N2O2/c1-16(37)18-12-21(13-18)35-7-9-36(10-8-35)27(38)22-5-6-24(29)23(26(22)30)15-20-11-17-3-4-19(28(31,32)33)14-25(17)34(20)2;1-15(33)9-16-5-7-32(8-6-16)26(34)19-3-4-22(27)21(25(19)29)13-18-12-20-23(28)10-17(14-30)11-24(20)31(18)2;1-13(33)17-7-8-32(12-22(17)34)24(35)18-5-6-20(26)19(23(18)27)11-16-9-14-3-4-15(25(28,29)30)10-21(14)31(16)2;1-23(26,27)15-3-6-20-14(11-15)12-16(28(20)2)13-18-19(24)5-4-17(21(18)25)22(30)29-7-9-31-10-8-29/h3-6,11,14,18,21H,7-10,12-13,15H2,1-2H3;3-4,10-12,16H,5-9,13H2,1-2H3;3-6,9-10,17,22,34H,7-8,11-12H2,1-2H3;3-6,11-12H,7-10,13H2,1-2H3 |
| InChIKey | RPORACOJDAEQII-UHFFFAOYSA-N |
| XLogP | 23.82 |
| TPSA | 208.66 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 138 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2078.02 |
| LogP ≤ 5 | 23.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone?
The IUPAC name of 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone (CID 160692431) is 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone.
What is the SMILES notation for 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone?
The canonical SMILES for 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone is CC(=O)C1CC(N2CCN(C(=O)c3ccc(Cl)c(Cc4cc5ccc(C(F)(F)F)cc5n4C)c3Cl)CC2)C1.CC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4ccc(C(F)(F)F)cc4n3C)c2Cl)CC1O.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(Cl)cc(C#N)cc4n3C)c2Cl)CC1.Cn1c(Cc2c(Cl)ccc(C(=O)N3CCOCC3)c2Cl)cc2cc(C(C)(F)F)ccc21.
What is the InChIKey of 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone?
The InChIKey is RPORACOJDAEQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3N3O2.C26H24Cl3N3O2.C25H23Cl2F3N2O3.C23H22Cl2F2N2O2/c1-16(37)18-12-21(13-18)35-7-9-36(10-8-35)27(38)22-5-6-24(29)23(26(22)30)15-20-11-17-3-4-19(28(31,32)33)14-25(17)34(20)2;1-15(33)9-16-5-7-32(8-6-16)26(34)19-3-4-22(27)21(25(19)29)13-18-12-20-23(28)10-17(14-30)11-24(20)31(18)2;1-13(33)17-7-8-32(12-22(17)34)24(35)18-5-6-20(26)19(23(18)27)11-16-9-14-3-4-15(25(28,29)30)10-21(14)31(16)2;1-23(26,27)15-3-6-20-14(11-15)12-16(28(20)2)13-18-19(24)5-4-17(21(18)25)22(30)29-7-9-31-10-8-29/h3-6,11,14,18,21H,7-10,12-13,15H2,1-2H3;3-4,10-12,16H,5-9,13H2,1-2H3;3-6,9-10,17,22,34H,7-8,11-12H2,1-2H3;3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone?
4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone has a molecular weight of 2078.02 g/mol, XLogP of 23.82, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2,6-dichloro-3-[4-(2-oxopropyl)piperidine-1-carbonyl]phenyl]methyl]-1-methylindole-6-carbonitrile;[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-1-methylindol-2-yl]methyl]phenyl]-morpholin-4-ylmethanone;1-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-hydroxypiperidin-4-yl]ethanone;1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone is sourced from PubChem (CID 160692431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160692431 — identifiers, structure, computed properties (public domain)
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