methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate

C20H16Cl2F3NO2 — CID 70028130

IUPACmethyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H16Cl2F3NO2/c1-28-18(27)4-2-3-13-14-10-12(21)6-8-17(14)26-19(13)11-5-7-16(22)15(9-11)20(23,24)25/h5-10,26H,2-4H2,1H3
InChIKeyATOZYHYZJGOGAB-UHFFFAOYSA-N
MW430.25 g/mol
LogP6.66
Rot. Bonds5

About methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate

methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate (PubChem CID 70028130) has the molecular formula C20H16Cl2F3NO2 and a molecular weight of 430.25 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate
PubChem CID70028130
Molecular FormulaC20H16Cl2F3NO2
Molecular Weight430.25 g/mol
Exact Mass429.05
IUPAC Namemethyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H16Cl2F3NO2/c1-28-18(27)4-2-3-13-14-10-12(21)6-8-17(14)26-19(13)11-5-7-16(22)15(9-11)20(23,24)25/h5-10,26H,2-4H2,1H3
InChIKeyATOZYHYZJGOGAB-UHFFFAOYSA-N
XLogP6.66
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.25
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate (CID 70028130) is methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate is COC(=O)CCCc1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate?
The InChIKey is ATOZYHYZJGOGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3NO2/c1-28-18(27)4-2-3-13-14-10-12(21)6-8-17(14)26-19(13)11-5-7-16(22)15(9-11)20(23,24)25/h5-10,26H,2-4H2,1H3.
What are the key properties of methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate?
methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate has a molecular weight of 430.25 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate is sourced from PubChem (CID 70028130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).