ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate

C31H33F3N2O3S — CID 68640046

IUPACethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1[nH]c2ccc(OC)c(C)c2c1SC(C)(C)C
InChIInChI=1S/C31H33F3N2O3S/c1-7-39-29(37)22(16-19-8-10-20(11-9-19)23-13-12-21(17-35-23)31(32,33)34)27-28(40-30(3,4)5)26-18(2)25(38-6)15-14-24(26)36-27/h8-15,17,22,36H,7,16H2,1-6H3
InChIKeyCSDABDWODKMPLR-UHFFFAOYSA-N
MW570.68 g/mol
LogP8.35
Rot. Bonds8

About ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate

ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate (PubChem CID 68640046) has the molecular formula C31H33F3N2O3S and a molecular weight of 570.68 g/mol. Its IUPAC name is ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate
PubChem CID68640046
Molecular FormulaC31H33F3N2O3S
Molecular Weight570.68 g/mol
Exact Mass570.22
IUPAC Nameethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1[nH]c2ccc(OC)c(C)c2c1SC(C)(C)C
InChIInChI=1S/C31H33F3N2O3S/c1-7-39-29(37)22(16-19-8-10-20(11-9-19)23-13-12-21(17-35-23)31(32,33)34)27-28(40-30(3,4)5)26-18(2)25(38-6)15-14-24(26)36-27/h8-15,17,22,36H,7,16H2,1-6H3
InChIKeyCSDABDWODKMPLR-UHFFFAOYSA-N
XLogP8.35
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate?
The IUPAC name of ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate (CID 68640046) is ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate is CCOC(=O)C(Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1[nH]c2ccc(OC)c(C)c2c1SC(C)(C)C.
What is the InChIKey of ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate?
The InChIKey is CSDABDWODKMPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O3S/c1-7-39-29(37)22(16-19-8-10-20(11-9-19)23-13-12-21(17-35-23)31(32,33)34)27-28(40-30(3,4)5)26-18(2)25(38-6)15-14-24(26)36-27/h8-15,17,22,36H,7,16H2,1-6H3.
What are the key properties of ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate?
ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate has a molecular weight of 570.68 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 68640046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).