ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate

C38H43BrF2N4O3S2 — CID 171076800

About ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate

ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate (PubChem CID 171076800) has the molecular formula C38H43BrF2N4O3S2 and a molecular weight of 785.82 g/mol. Its IUPAC name is ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate
• PubChem CID: 171076800
• Molecular Formula: C38H43BrF2N4O3S2
• Molecular Weight: 785.82 g/mol
• Exact Mass: 784.19
• IUPAC Name: ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1cccc([C@@](C)(CCCC(C)(C)CSCCO)c2nc(-c3cc(Sc4c(F)cc5[nH]ccc5c4Br)ccc3F)n(C)n2)c1
• InChI: InChI=1S/C38H43BrF2N4O3S2/c1-6-48-32(47)20-24-9-7-10-25(19-24)38(4,15-8-14-37(2,3)23-49-18-17-46)36-43-35(45(5)44-36)28-21-26(11-12-29(28)40)50-34-30(41)22-31-27(33(34)39)13-16-42-31/h7,9-13,16,19,21-22,42,46H,6,8,14-15,17-18,20,23H2,1-5H3/t38-/m1/s1
• InChIKey: VQZHFQLWWUOCBQ-KXQOOQHDSA-N
• XLogP: 9.49
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.82
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate (CID 171076800) is ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate?

The canonical SMILES for ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate is CCOC(=O)Cc1cccc([C@@](C)(CCCC(C)(C)CSCCO)c2nc(-c3cc(Sc4c(F)cc5[nH]ccc5c4Br)ccc3F)n(C)n2)c1.

What is the InChIKey of ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate?

The InChIKey is VQZHFQLWWUOCBQ-KXQOOQHDSA-N. The full InChI is InChI=1S/C38H43BrF2N4O3S2/c1-6-48-32(47)20-24-9-7-10-25(19-24)38(4,15-8-14-37(2,3)23-49-18-17-46)36-43-35(45(5)44-36)28-21-26(11-12-29(28)40)50-34-30(41)22-31-27(33(34)39)13-16-42-31/h7,9-13,16,19,21-22,42,46H,6,8,14-15,17-18,20,23H2,1-5H3/t38-/m1/s1.

What are the key properties of ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate?

ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate has a molecular weight of 785.82 g/mol, XLogP of 9.49, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate is sourced from PubChem (CID 171076800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).