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

C27H25BrFN3O4S — CID 87872399

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

ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate (PubChem CID 87872399) has the molecular formula C27H25BrFN3O4S and a molecular weight of 586.48 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
• PubChem CID: 87872399
• Molecular Formula: C27H25BrFN3O4S
• Molecular Weight: 586.48 g/mol
• Exact Mass: 585.07
• IUPAC Name: ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
• SMILES: CCOC(=O)c1c(C(Cc2ccccc2F)=S=O)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3C)c12
• InChI: InChI=1S/C27H25BrFN3O4S/c1-3-36-27(34)24-23-18(14-31-11-10-30-15(31)2)26(33)19(28)13-21(23)32(17-8-9-17)25(24)22(37-35)12-16-6-4-5-7-20(16)29/h4-7,10-11,13,17,33H,3,8-9,12,14H2,1-2H3
• InChIKey: XNNAAHMOAZLUTL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate?

The IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate (CID 87872399) is ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate.

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

The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate is CCOC(=O)c1c(C(Cc2ccccc2F)=S=O)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3C)c12.

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

The InChIKey is XNNAAHMOAZLUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFN3O4S/c1-3-36-27(34)24-23-18(14-31-11-10-30-15(31)2)26(33)19(28)13-21(23)32(17-8-9-17)25(24)22(37-35)12-16-6-4-5-7-20(16)29/h4-7,10-11,13,17,33H,3,8-9,12,14H2,1-2H3.

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

ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate has a molecular weight of 586.48 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate is sourced from PubChem (CID 87872399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).