1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone

C89H94Cl2F24N6O13 — CID 158872710

About 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone

1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone (PubChem CID 158872710) has the molecular formula C89H94Cl2F24N6O13 and a molecular weight of 1982.62 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
• PubChem CID: 158872710
• Molecular Formula: C89H94Cl2F24N6O13
• Molecular Weight: 1982.62 g/mol
• Exact Mass: 1980.59
• IUPAC Name: 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
• SMILES: COCCn1cc(C(=O)C(F)(F)F)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccc21.COCCn1cc(C(=O)O)c2c(C(F)(F)F)cccc21.COCCn1ccc2c(C(F)(F)F)cccc21.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(CCO)c2cccc(Cl)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C20H24ClF2NO2.C19H22ClF2NO2.C14H11F6NO2.C13H12F3NO3.C12H12F3NO.C7H13F2N.C4F6O3/c1-26-12-11-24-13-15(19-16(21)3-2-4-17(19)24)18(25)6-5-14-7-9-20(22,23)10-8-14;20-15-2-1-3-16-18(15)14(12-23(16)10-11-24)17(25)5-4-13-6-8-19(21,22)9-7-13;1-23-6-5-21-7-8(12(22)14(18,19)20)11-9(13(15,16)17)3-2-4-10(11)21;1-20-6-5-17-7-8(12(18)19)11-9(13(14,15)16)3-2-4-10(11)17;1-17-8-7-16-6-5-9-10(12(13,14)15)3-2-4-11(9)16;8-7(9)3-1-6(5-10)2-4-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4,13-14H,5-12H2,1H3;1-3,12-13,24H,4-11H2;2-4,7H,5-6H2,1H3;2-4,7H,5-6H2,1H3,(H,18,19);2-6H,7-8H2,1H3;6H,1-5,10H2
• InChIKey: JCAVDFIIVZIDSA-UHFFFAOYSA-N
• XLogP: 24.12
• TPSA: 239.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.62
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?

The IUPAC name of 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone (CID 158872710) is 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone.

What is the SMILES notation for 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?

The canonical SMILES for 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone is COCCn1cc(C(=O)C(F)(F)F)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccc21.COCCn1cc(C(=O)O)c2c(C(F)(F)F)cccc21.COCCn1ccc2c(C(F)(F)F)cccc21.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(CCO)c2cccc(Cl)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?

The InChIKey is JCAVDFIIVZIDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2NO2.C19H22ClF2NO2.C14H11F6NO2.C13H12F3NO3.C12H12F3NO.C7H13F2N.C4F6O3/c1-26-12-11-24-13-15(19-16(21)3-2-4-17(19)24)18(25)6-5-14-7-9-20(22,23)10-8-14;20-15-2-1-3-16-18(15)14(12-23(16)10-11-24)17(25)5-4-13-6-8-19(21,22)9-7-13;1-23-6-5-21-7-8(12(22)14(18,19)20)11-9(13(15,16)17)3-2-4-10(11)21;1-20-6-5-17-7-8(12(18)19)11-9(13(14,15)16)3-2-4-10(11)17;1-17-8-7-16-6-5-9-10(12(13,14)15)3-2-4-11(9)16;8-7(9)3-1-6(5-10)2-4-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4,13-14H,5-12H2,1H3;1-3,12-13,24H,4-11H2;2-4,7H,5-6H2,1H3;2-4,7H,5-6H2,1H3,(H,18,19);2-6H,7-8H2,1H3;6H,1-5,10H2;.

What are the key properties of 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?

1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone has a molecular weight of 1982.62 g/mol, XLogP of 24.12, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone is sourced from PubChem (CID 158872710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).