ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate

C25H22BrF2N3O4S — CID 67244318

About ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate (PubChem CID 67244318) has the molecular formula C25H22BrF2N3O4S and a molecular weight of 578.44 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate
• PubChem CID: 67244318
• Molecular Formula: C25H22BrF2N3O4S
• Molecular Weight: 578.44 g/mol
• Exact Mass: 577.05
• IUPAC Name: ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate
• SMILES: CCOC(=O)c1c(CS(=O)c2ccc(F)c(F)c2)n(C2CC2)c2cc(Br)c(O)c(Cc3ncc[nH]3)c12
• InChI: InChI=1S/C25H22BrF2N3O4S/c1-2-35-25(33)23-20(12-36(34)14-5-6-17(27)18(28)9-14)31(13-3-4-13)19-11-16(26)24(32)15(22(19)23)10-21-29-7-8-30-21/h5-9,11,13,32H,2-4,10,12H2,1H3,(H,29,30)
• InChIKey: WQYSGFKQCOZIQB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 97.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.44
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate?

The IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate (CID 67244318) is ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CS(=O)c2ccc(F)c(F)c2)n(C2CC2)c2cc(Br)c(O)c(Cc3ncc[nH]3)c12.

What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate?

The InChIKey is WQYSGFKQCOZIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF2N3O4S/c1-2-35-25(33)23-20(12-36(34)14-5-6-17(27)18(28)9-14)31(13-3-4-13)19-11-16(26)24(32)15(22(19)23)10-21-29-7-8-30-21/h5-9,11,13,32H,2-4,10,12H2,1H3,(H,29,30).

What are the key properties of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate?

ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate has a molecular weight of 578.44 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 67244318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).