ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate

C27H28BrN3O3S — CID 67242565

About ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate (PubChem CID 67242565) has the molecular formula C27H28BrN3O3S and a molecular weight of 554.51 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
• PubChem CID: 67242565
• Molecular Formula: C27H28BrN3O3S
• Molecular Weight: 554.51 g/mol
• Exact Mass: 553.10
• IUPAC Name: ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
• SMILES: CCOC(=O)c1c(C(SCC)c2ccccc2)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3)c12
• InChI: InChI=1S/C27H28BrN3O3S/c1-3-34-27(33)23-22-19(15-30-13-12-29-16-30)25(32)20(28)14-21(22)31(18-10-11-18)24(23)26(35-4-2)17-8-6-5-7-9-17/h5-9,12-14,16,18,26,32H,3-4,10-11,15H2,1-2H3
• InChIKey: ROHSRLFDBDUAPG-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 69.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	6.71
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-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate?

The IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate (CID 67242565) is ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate.

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

The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(C(SCC)c2ccccc2)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3)c12.

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

The InChIKey is ROHSRLFDBDUAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O3S/c1-3-34-27(33)23-22-19(15-30-13-12-29-16-30)25(32)20(28)14-21(22)31(18-10-11-18)24(23)26(35-4-2)17-8-6-5-7-9-17/h5-9,12-14,16,18,26,32H,3-4,10-11,15H2,1-2H3.

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

ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate has a molecular weight of 554.51 g/mol, XLogP of 6.71, 9 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-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 67242565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).