3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide

C20H15BrFN3OS — CID 55791734

About 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide

3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide (PubChem CID 55791734) has the molecular formula C20H15BrFN3OS and a molecular weight of 444.33 g/mol. Its IUPAC name is 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide
• PubChem CID: 55791734
• Molecular Formula: C20H15BrFN3OS
• Molecular Weight: 444.33 g/mol
• Exact Mass: 443.01
• IUPAC Name: 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide
• SMILES: Cn1c(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)c(Br)c2ccccc21
• InChI: InChI=1S/C20H15BrFN3OS/c1-25-16-5-3-2-4-15(16)17(21)18(25)19(26)24-20-23-11-14(27-20)10-12-6-8-13(22)9-7-12/h2-9,11H,10H2,1H3,(H,23,24,26)
• InChIKey: TUDSJOJQCZTSMV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.33
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide?

The IUPAC name of 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide (CID 55791734) is 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide.

What is the SMILES notation for 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide?

The canonical SMILES for 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide is Cn1c(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)c(Br)c2ccccc21.

What is the InChIKey of 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide?

The InChIKey is TUDSJOJQCZTSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3OS/c1-25-16-5-3-2-4-15(16)17(21)18(25)19(26)24-20-23-11-14(27-20)10-12-6-8-13(22)9-7-12/h2-9,11H,10H2,1H3,(H,23,24,26).

What are the key properties of 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide?

3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide has a molecular weight of 444.33 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 55791734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).