[2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate

C48H42ClF3N4O5S2 — CID 90935502

IUPAC[2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(ccn2C(C)C(=O)OC(=O)Cn2ccc3cc(OCCc4nc(-c5ccccc5Cl)sc4CC)ccc32)c1
InChIInChI=1S/C48H42ClF3N4O5S2/c1-4-42-38(53-45(62-42)30-10-12-33(13-11-30)48(50,51)52)20-24-60-35-15-17-41-32(27-35)19-23-56(41)29(3)47(58)61-44(57)28-55-22-18-31-26-34(14-16-40(31)55)59-25-21-39-43(5-2)63-46(54-39)36-8-6-7-9-37(36)49/h6-19,22-23,26-27,29H,4-5,20-21,24-25,28H2,1-3H3
InChIKeyYLLSSIVFDUADSX-UHFFFAOYSA-N
MW911.47 g/mol
LogP12.21
Rot. Bonds16

About [2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate

[2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate (PubChem CID 90935502) has the molecular formula C48H42ClF3N4O5S2 and a molecular weight of 911.47 g/mol. Its IUPAC name is [2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate.

Molecular Properties

Compound Name[2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate
PubChem CID90935502
Molecular FormulaC48H42ClF3N4O5S2
Molecular Weight911.47 g/mol
Exact Mass910.22
IUPAC Name[2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(ccn2C(C)C(=O)OC(=O)Cn2ccc3cc(OCCc4nc(-c5ccccc5Cl)sc4CC)ccc32)c1
InChIInChI=1S/C48H42ClF3N4O5S2/c1-4-42-38(53-45(62-42)30-10-12-33(13-11-30)48(50,51)52)20-24-60-35-15-17-41-32(27-35)19-23-56(41)29(3)47(58)61-44(57)28-55-22-18-31-26-34(14-16-40(31)55)59-25-21-39-43(5-2)63-46(54-39)36-8-6-7-9-37(36)49/h6-19,22-23,26-27,29H,4-5,20-21,24-25,28H2,1-3H3
InChIKeyYLLSSIVFDUADSX-UHFFFAOYSA-N
XLogP12.21
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.47
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate?
The IUPAC name of [2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate (CID 90935502) is [2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate.
What is the SMILES notation for [2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate?
The canonical SMILES for [2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate is CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(ccn2C(C)C(=O)OC(=O)Cn2ccc3cc(OCCc4nc(-c5ccccc5Cl)sc4CC)ccc32)c1.
What is the InChIKey of [2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate?
The InChIKey is YLLSSIVFDUADSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42ClF3N4O5S2/c1-4-42-38(53-45(62-42)30-10-12-33(13-11-30)48(50,51)52)20-24-60-35-15-17-41-32(27-35)19-23-56(41)29(3)47(58)61-44(57)28-55-22-18-31-26-34(14-16-40(31)55)59-25-21-39-43(5-2)63-46(54-39)36-8-6-7-9-37(36)49/h6-19,22-23,26-27,29H,4-5,20-21,24-25,28H2,1-3H3.
What are the key properties of [2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate?
[2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate has a molecular weight of 911.47 g/mol, XLogP of 12.21, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-yl]acetyl] 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoate is sourced from PubChem (CID 90935502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).