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

C25H22BrF2N3O4S — CID 15956604

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

ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate (PubChem CID 15956604) 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-(imidazol-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
• PubChem CID: 15956604
• 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-(imidazol-1-ylmethyl)indole-3-carboxylate
• SMILES: CCOC(=O)c1c(CS(=O)c2ccc(F)c(F)c2)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3)c12
• InChI: InChI=1S/C25H22BrF2N3O4S/c1-2-35-25(33)23-21(12-36(34)15-5-6-18(27)19(28)9-15)31(14-3-4-14)20-10-17(26)24(32)16(22(20)23)11-30-8-7-29-13-30/h5-10,13-14,32H,2-4,11-12H2,1H3
• InChIKey: SZOQALDIGYRARR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.44
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate (CID 15956604) is ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate.

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

The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CS(=O)c2ccc(F)c(F)c2)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3)c12.

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

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

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

ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate has a molecular weight of 578.44 g/mol, XLogP of 5.45, 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-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 15956604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).