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

C20H17ClF3NO2 — CID 18175137

IUPACmethyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H17ClF3NO2/c1-27-18(26)4-2-3-15-16-11-14(21)9-10-17(16)25-19(15)12-5-7-13(8-6-12)20(22,23)24/h5-11,25H,2-4H2,1H3
InChIKeyHWIXJWNZHDEOFV-UHFFFAOYSA-N
MW395.81 g/mol
LogP6.00
Rot. Bonds5

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

methyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate (PubChem CID 18175137) has the molecular formula C20H17ClF3NO2 and a molecular weight of 395.81 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate
PubChem CID18175137
Molecular FormulaC20H17ClF3NO2
Molecular Weight395.81 g/mol
Exact Mass395.09
IUPAC Namemethyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H17ClF3NO2/c1-27-18(26)4-2-3-15-16-11-14(21)9-10-17(16)25-19(15)12-5-7-13(8-6-12)20(22,23)24/h5-11,25H,2-4H2,1H3
InChIKeyHWIXJWNZHDEOFV-UHFFFAOYSA-N
XLogP6.00
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.81
LogP ≤ 56.00
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-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate (CID 18175137) is methyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate is COC(=O)CCCc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate?
The InChIKey is HWIXJWNZHDEOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO2/c1-27-18(26)4-2-3-15-16-11-14(21)9-10-17(16)25-19(15)12-5-7-13(8-6-12)20(22,23)24/h5-11,25H,2-4H2,1H3.
What are the key properties of methyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate?
methyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate has a molecular weight of 395.81 g/mol, XLogP of 6.00, 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-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate is sourced from PubChem (CID 18175137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).