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

C20H15BrFN3OS — CID 55791734

IUPAC3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)c(Br)c2ccccc21
InChIInChI=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)
InChIKeyTUDSJOJQCZTSMV-UHFFFAOYSA-N
MW444.33 g/mol
LogP5.38
Rot. Bonds4

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 Name3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide
PubChem CID55791734
Molecular FormulaC20H15BrFN3OS
Molecular Weight444.33 g/mol
Exact Mass443.01
IUPAC Name3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)c(Br)c2ccccc21
InChIInChI=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)
InChIKeyTUDSJOJQCZTSMV-UHFFFAOYSA-N
XLogP5.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).