3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate

C60H57BrCl4F6N2O10 — CID 158825135

About 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate

3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate (PubChem CID 158825135) has the molecular formula C60H57BrCl4F6N2O10 and a molecular weight of 1301.82 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
• PubChem CID: 158825135
• Molecular Formula: C60H57BrCl4F6N2O10
• Molecular Weight: 1301.82 g/mol
• Exact Mass: 1298.19
• IUPAC Name: 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
• SMILES: CC(C)COC(=O)[C@H](C)Oc1cc(CBr)ccc1Cl.Cc1[nH]c2cc(OC(F)(F)F)ccc2c1Oc1ccc(Cl)cc1.Cc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)OCC(C)C)c1
• InChI: InChI=1S/C30H28Cl2F3NO5.C16H11ClF3NO2.C14H18BrClO3/c1-17(2)16-38-29(37)19(4)39-27-13-20(5-12-25(27)32)15-36-18(3)28(40-22-8-6-21(31)7-9-22)24-11-10-23(14-26(24)36)41-30(33,34)35;1-9-15(22-11-4-2-10(17)3-5-11)13-7-6-12(8-14(13)21-9)23-16(18,19)20;1-9(2)8-18-14(17)10(3)19-13-6-11(7-15)4-5-12(13)16/h5-14,17,19H,15-16H2,1-4H3;2-8,21H,1H3;4-6,9-10H,7-8H2,1-3H3/t19-;;10-/m0.0/s1
• InChIKey: IWIYRMQNILUTGB-HHWAPDMXSA-N
• XLogP: 18.98
• TPSA: 128.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.82
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?

The IUPAC name of 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate (CID 158825135) is 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate.

What is the SMILES notation for 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?

The canonical SMILES for 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate is CC(C)COC(=O)[C@H](C)Oc1cc(CBr)ccc1Cl.Cc1[nH]c2cc(OC(F)(F)F)ccc2c1Oc1ccc(Cl)cc1.Cc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)OCC(C)C)c1.

What is the InChIKey of 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?

The InChIKey is IWIYRMQNILUTGB-HHWAPDMXSA-N. The full InChI is InChI=1S/C30H28Cl2F3NO5.C16H11ClF3NO2.C14H18BrClO3/c1-17(2)16-38-29(37)19(4)39-27-13-20(5-12-25(27)32)15-36-18(3)28(40-22-8-6-21(31)7-9-22)24-11-10-23(14-26(24)36)41-30(33,34)35;1-9-15(22-11-4-2-10(17)3-5-11)13-7-6-12(8-14(13)21-9)23-16(18,19)20;1-9(2)8-18-14(17)10(3)19-13-6-11(7-15)4-5-12(13)16/h5-14,17,19H,15-16H2,1-4H3;2-8,21H,1H3;4-6,9-10H,7-8H2,1-3H3/t19-;;10-/m0.0/s1.

What are the key properties of 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?

3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate has a molecular weight of 1301.82 g/mol, XLogP of 18.98, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate is sourced from PubChem (CID 158825135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).