methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate

C22H17FN2O3S — CID 54006461

IUPACmethyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)n1ccc2ccc(-c3csc(-c4ccc(F)cc4)n3)cc21
InChIInChI=1S/C22H17FN2O3S/c1-27-12-20(22(26)28-2)25-10-9-14-3-4-16(11-19(14)25)18-13-29-21(24-18)15-5-7-17(23)8-6-15/h3-13H,1-2H3
InChIKeyKPFHUEGWDZJVFJ-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.19
Rot. Bonds5

About methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate

methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate (PubChem CID 54006461) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate
PubChem CID54006461
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Namemethyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)n1ccc2ccc(-c3csc(-c4ccc(F)cc4)n3)cc21
InChIInChI=1S/C22H17FN2O3S/c1-27-12-20(22(26)28-2)25-10-9-14-3-4-16(11-19(14)25)18-13-29-21(24-18)15-5-7-17(23)8-6-15/h3-13H,1-2H3
InChIKeyKPFHUEGWDZJVFJ-UHFFFAOYSA-N
XLogP5.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate (CID 54006461) is methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)n1ccc2ccc(-c3csc(-c4ccc(F)cc4)n3)cc21.
What is the InChIKey of methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate?
The InChIKey is KPFHUEGWDZJVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-27-12-20(22(26)28-2)25-10-9-14-3-4-16(11-19(14)25)18-13-29-21(24-18)15-5-7-17(23)8-6-15/h3-13H,1-2H3.
What are the key properties of methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate?
methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 54006461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).