methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate

C28H25ClF3NO2 — CID 134304828

IUPACmethyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc([C@H](CC(C)C)n2ccc3cc(-c4ccc(C(F)(F)F)cc4Cl)ccc32)cc1
InChIInChI=1S/C28H25ClF3NO2/c1-17(2)14-26(18-4-6-19(7-5-18)27(34)35-3)33-13-12-21-15-20(8-11-25(21)33)23-10-9-22(16-24(23)29)28(30,31)32/h4-13,15-17,26H,14H2,1-3H3/t26-/m0/s1
InChIKeyCGLYNBLZURLOCK-SANMLTNESA-N
MW499.96 g/mol
LogP8.40
Rot. Bonds6

About methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate

methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate (PubChem CID 134304828) has the molecular formula C28H25ClF3NO2 and a molecular weight of 499.96 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate
PubChem CID134304828
Molecular FormulaC28H25ClF3NO2
Molecular Weight499.96 g/mol
Exact Mass499.15
IUPAC Namemethyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc([C@H](CC(C)C)n2ccc3cc(-c4ccc(C(F)(F)F)cc4Cl)ccc32)cc1
InChIInChI=1S/C28H25ClF3NO2/c1-17(2)14-26(18-4-6-19(7-5-18)27(34)35-3)33-13-12-21-15-20(8-11-25(21)33)23-10-9-22(16-24(23)29)28(30,31)32/h4-13,15-17,26H,14H2,1-3H3/t26-/m0/s1
InChIKeyCGLYNBLZURLOCK-SANMLTNESA-N
XLogP8.40
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.96
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate (CID 134304828) is methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate is COC(=O)c1ccc([C@H](CC(C)C)n2ccc3cc(-c4ccc(C(F)(F)F)cc4Cl)ccc32)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate?
The InChIKey is CGLYNBLZURLOCK-SANMLTNESA-N. The full InChI is InChI=1S/C28H25ClF3NO2/c1-17(2)14-26(18-4-6-19(7-5-18)27(34)35-3)33-13-12-21-15-20(8-11-25(21)33)23-10-9-22(16-24(23)29)28(30,31)32/h4-13,15-17,26H,14H2,1-3H3/t26-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate?
methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate has a molecular weight of 499.96 g/mol, XLogP of 8.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoate is sourced from PubChem (CID 134304828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).