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

C37H38F3N3O3S — CID 68624459

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

ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate (PubChem CID 68624459) has the molecular formula C37H38F3N3O3S and a molecular weight of 661.79 g/mol. Its IUPAC name is ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate
• PubChem CID: 68624459
• Molecular Formula: C37H38F3N3O3S
• Molecular Weight: 661.79 g/mol
• Exact Mass: 661.26
• IUPAC Name: ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1[nH]c2ccc(OCc3ccc(C)cn3)c(C)c2c1SC(C)(C)C
• InChI: InChI=1S/C37H38F3N3O3S/c1-7-45-35(44)28(18-24-9-11-25(12-10-24)29-15-13-26(20-42-29)37(38,39)40)33-34(47-36(4,5)6)32-23(3)31(17-16-30(32)43-33)46-21-27-14-8-22(2)19-41-27/h8-17,19-20,28,43H,7,18,21H2,1-6H3
• InChIKey: DEKJVMPIZKFLBF-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.79
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate?

The IUPAC name of ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate (CID 68624459) is ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate.

What is the SMILES notation for ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate?

The canonical SMILES for ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-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(OCc3ccc(C)cn3)c(C)c2c1SC(C)(C)C.

What is the InChIKey of ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate?

The InChIKey is DEKJVMPIZKFLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N3O3S/c1-7-45-35(44)28(18-24-9-11-25(12-10-24)29-15-13-26(20-42-29)37(38,39)40)33-34(47-36(4,5)6)32-23(3)31(17-16-30(32)43-33)46-21-27-14-8-22(2)19-41-27/h8-17,19-20,28,43H,7,18,21H2,1-6H3.

What are the key properties of ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate?

ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate has a molecular weight of 661.79 g/mol, XLogP of 9.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 68624459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).