1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile

C106H102Cl8F6N10O9 — CID 160900413

About 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile

1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile (PubChem CID 160900413) has the molecular formula C106H102Cl8F6N10O9 and a molecular weight of 2057.65 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile
• PubChem CID: 160900413
• Molecular Formula: C106H102Cl8F6N10O9
• Molecular Weight: 2057.65 g/mol
• Exact Mass: 2052.52
• IUPAC Name: 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile
• SMILES: C=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C#N)cc(C)c43)c2Cl)CC1.CC(=O)[C@@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@@H]1C.CC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@H]1C.Cc1cn(Cc2c(Cl)ccc(C(=O)N3CCC(C)CC3)c2Cl)c2c(C)cc(C#N)cc12
• InChI: InChI=1S/2C27H25Cl2F3N2O3.C27H27Cl2N3O2.C25H25Cl2N3O/c2*1-13-9-17(27(30,31)32)10-20-15(3)12-34(24(13)20)26(37)22-21(28)6-5-19(23(22)29)25(36)33-8-7-18(16(4)35)14(2)11-33;1-16-10-20(13-30)12-22-17(2)14-32(26(16)22)15-23-24(28)5-4-21(25(23)29)27(34)31-8-6-19(7-9-31)11-18(3)33;1-15-6-8-29(9-7-15)25(31)19-4-5-22(26)21(23(19)27)14-30-13-17(3)20-11-18(12-28)10-16(2)24(20)30/h2*5-6,9-10,12,14,18H,7-8,11H2,1-4H3;4-5,10,12,14,19,33H,3,6-9,11,15H2,1-2H3;4-5,10-11,13,15H,6-9,14H2,1-3H3/t2*14-,18+;;/m10../s1
• InChIKey: SPKUDFIQQIUXAP-SUONZIAUSA-N
• XLogP: 27.07
• TPSA: 237.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2057.65
LogP ≤ 5	27.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile?

The IUPAC name of 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile (CID 160900413) is 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile.

What is the SMILES notation for 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile?

The canonical SMILES for 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile is C=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C#N)cc(C)c43)c2Cl)CC1.CC(=O)[C@@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@@H]1C.CC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@H]1C.Cc1cn(Cc2c(Cl)ccc(C(=O)N3CCC(C)CC3)c2Cl)c2c(C)cc(C#N)cc12.

What is the InChIKey of 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile?

The InChIKey is SPKUDFIQQIUXAP-SUONZIAUSA-N. The full InChI is InChI=1S/2C27H25Cl2F3N2O3.C27H27Cl2N3O2.C25H25Cl2N3O/c2*1-13-9-17(27(30,31)32)10-20-15(3)12-34(24(13)20)26(37)22-21(28)6-5-19(23(22)29)25(36)33-8-7-18(16(4)35)14(2)11-33;1-16-10-20(13-30)12-22-17(2)14-32(26(16)22)15-23-24(28)5-4-21(25(23)29)27(34)31-8-6-19(7-9-31)11-18(3)33;1-15-6-8-29(9-7-15)25(31)19-4-5-22(26)21(23(19)27)14-30-13-17(3)20-11-18(12-28)10-16(2)24(20)30/h2*5-6,9-10,12,14,18H,7-8,11H2,1-4H3;4-5,10,12,14,19,33H,3,6-9,11,15H2,1-2H3;4-5,10-11,13,15H,6-9,14H2,1-3H3/t2*14-,18+;;/m10../s1.

What are the key properties of 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile?

1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile has a molecular weight of 2057.65 g/mol, XLogP of 27.07, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[(3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile;1-[[2,6-dichloro-3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylindole-5-carbonitrile is sourced from PubChem (CID 160900413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).