4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole

C20H17FN2OS — CID 91538656

IUPAC4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole
SMILESCOc1ccc2[nH]c(C)c(Cc3nc(-c4ccc(F)cc4)cs3)c2c1
InChIInChI=1S/C20H17FN2OS/c1-12-16(17-9-15(24-2)7-8-18(17)22-12)10-20-23-19(11-25-20)13-3-5-14(21)6-4-13/h3-9,11,22H,10H2,1-2H3
InChIKeyHONXGFWGRVXZHR-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.34
Rot. Bonds4

About 4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole

4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole (PubChem CID 91538656) has the molecular formula C20H17FN2OS and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole
PubChem CID91538656
Molecular FormulaC20H17FN2OS
Molecular Weight352.43 g/mol
Exact Mass352.10
IUPAC Name4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole
SMILESCOc1ccc2[nH]c(C)c(Cc3nc(-c4ccc(F)cc4)cs3)c2c1
InChIInChI=1S/C20H17FN2OS/c1-12-16(17-9-15(24-2)7-8-18(17)22-12)10-20-23-19(11-25-20)13-3-5-14(21)6-4-13/h3-9,11,22H,10H2,1-2H3
InChIKeyHONXGFWGRVXZHR-UHFFFAOYSA-N
XLogP5.34
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole (CID 91538656) is 4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole is COc1ccc2[nH]c(C)c(Cc3nc(-c4ccc(F)cc4)cs3)c2c1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole?
The InChIKey is HONXGFWGRVXZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2OS/c1-12-16(17-9-15(24-2)7-8-18(17)22-12)10-20-23-19(11-25-20)13-3-5-14(21)6-4-13/h3-9,11,22H,10H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole?
4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole has a molecular weight of 352.43 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 91538656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).