[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate

C19H18BrFN2O3S — CID 155213802

IUPAC[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate
SMILESCC[C@H](OC(=O)CCCBr)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C19H18BrFN2O3S/c1-2-16(26-17(24)4-3-7-20)15-10-27-19(23-15)18(25)13-9-22-14-8-11(21)5-6-12(13)14/h5-6,8-10,16,22H,2-4,7H2,1H3/t16-/m0/s1
InChIKeyXJQKKDOJSBJKET-INIZCTEOSA-N
MW453.33 g/mol
LogP5.16
Rot. Bonds8

About [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate

[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate (PubChem CID 155213802) has the molecular formula C19H18BrFN2O3S and a molecular weight of 453.33 g/mol. Its IUPAC name is [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate.

Molecular Properties

Compound Name[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate
PubChem CID155213802
Molecular FormulaC19H18BrFN2O3S
Molecular Weight453.33 g/mol
Exact Mass452.02
IUPAC Name[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate
SMILESCC[C@H](OC(=O)CCCBr)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C19H18BrFN2O3S/c1-2-16(26-17(24)4-3-7-20)15-10-27-19(23-15)18(25)13-9-22-14-8-11(21)5-6-12(13)14/h5-6,8-10,16,22H,2-4,7H2,1H3/t16-/m0/s1
InChIKeyXJQKKDOJSBJKET-INIZCTEOSA-N
XLogP5.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate?
The IUPAC name of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate (CID 155213802) is [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate.
What is the SMILES notation for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate?
The canonical SMILES for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate is CC[C@H](OC(=O)CCCBr)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1.
What is the InChIKey of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate?
The InChIKey is XJQKKDOJSBJKET-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18BrFN2O3S/c1-2-16(26-17(24)4-3-7-20)15-10-27-19(23-15)18(25)13-9-22-14-8-11(21)5-6-12(13)14/h5-6,8-10,16,22H,2-4,7H2,1H3/t16-/m0/s1.
What are the key properties of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate?
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate has a molecular weight of 453.33 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate is sourced from PubChem (CID 155213802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).