ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate

C27H23BrF3N3O5S — CID 87321941

About ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate

ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate (PubChem CID 87321941) has the molecular formula C27H23BrF3N3O5S and a molecular weight of 638.46 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate
• PubChem CID: 87321941
• Molecular Formula: C27H23BrF3N3O5S
• Molecular Weight: 638.46 g/mol
• Exact Mass: 637.05
• IUPAC Name: ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate
• SMILES: CCOC(=O)c1c(C(c2cccc(C(F)(F)F)c2)=S(=O)=O)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3C)c12
• InChI: InChI=1S/C27H23BrF3N3O5S/c1-3-39-26(36)22-21-18(13-33-10-9-32-14(33)2)24(35)19(28)12-20(21)34(17-7-8-17)23(22)25(40(37)38)15-5-4-6-16(11-15)27(29,30)31/h4-6,9-12,17,35H,3,7-8,13H2,1-2H3
• InChIKey: LRIMSXWJABLASL-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.46
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate?

The IUPAC name of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate (CID 87321941) is ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate is CCOC(=O)c1c(C(c2cccc(C(F)(F)F)c2)=S(=O)=O)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3C)c12.

What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate?

The InChIKey is LRIMSXWJABLASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF3N3O5S/c1-3-39-26(36)22-21-18(13-33-10-9-32-14(33)2)24(35)19(28)12-20(21)34(17-7-8-17)23(22)25(40(37)38)15-5-4-6-16(11-15)27(29,30)31/h4-6,9-12,17,35H,3,7-8,13H2,1-2H3.

What are the key properties of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate?

ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate has a molecular weight of 638.46 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate is sourced from PubChem (CID 87321941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).