ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate

C18H19BrClFN4O3S — CID 175592684

About ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate

ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate (PubChem CID 175592684) has the molecular formula C18H19BrClFN4O3S and a molecular weight of 505.80 g/mol. Its IUPAC name is ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

Molecular Properties

• Compound Name: ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate
• PubChem CID: 175592684
• Molecular Formula: C18H19BrClFN4O3S
• Molecular Weight: 505.80 g/mol
• Exact Mass: 504.00
• IUPAC Name: ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate
• SMILES: CCOC(=O)C(C1=C2CC(F)CN2C(S)N1)n1cc2c(Cl)cc(Br)c(OC)c2n1
• InChI: InChI=1S/C18H19BrClFN4O3S/c1-3-28-17(26)15(14-12-4-8(21)6-24(12)18(29)22-14)25-7-9-11(20)5-10(19)16(27-2)13(9)23-25/h5,7-8,15,18,22,29H,3-4,6H2,1-2H3
• InChIKey: INWQLOHGIRLPLJ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 68.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.80
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The IUPAC name of ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate (CID 175592684) is ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

What is the SMILES notation for ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The canonical SMILES for ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate is CCOC(=O)C(C1=C2CC(F)CN2C(S)N1)n1cc2c(Cl)cc(Br)c(OC)c2n1.

What is the InChIKey of ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The InChIKey is INWQLOHGIRLPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClFN4O3S/c1-3-28-17(26)15(14-12-4-8(21)6-24(12)18(29)22-14)25-7-9-11(20)5-10(19)16(27-2)13(9)23-25/h5,7-8,15,18,22,29H,3-4,6H2,1-2H3.

What are the key properties of ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate has a molecular weight of 505.80 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate is sourced from PubChem (CID 175592684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).