4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate

C55H46Br2Cl4N2O8S2 — CID 158294300

About 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate

4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate (PubChem CID 158294300) has the molecular formula C55H46Br2Cl4N2O8S2 and a molecular weight of 1228.73 g/mol. Its IUPAC name is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate.

Molecular Properties

• Compound Name: 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
• PubChem CID: 158294300
• Molecular Formula: C55H46Br2Cl4N2O8S2
• Molecular Weight: 1228.73 g/mol
• Exact Mass: 1223.98
• IUPAC Name: 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc32)cc1.COC(=O)c1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H24BrCl2NO4S.C27H22BrCl2NO4S/c1-28(2,3)36-26(33)17-7-5-16(6-8-17)15-32-24-13-19(37-18-9-10-22(30)23(31)12-18)11-21(29)20(24)14-25(32)27(34)35-4;1-27(2,3)35-26(34)16-6-4-15(5-7-16)14-31-23-12-18(36-17-8-9-21(29)22(30)11-17)10-20(28)19(23)13-24(31)25(32)33/h5-14H,15H2,1-4H3;4-13H,14H2,1-3H3,(H,32,33)
• InChIKey: GLSJLQGFOIDPPJ-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 126.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.73
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?

The IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate (CID 158294300) is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate.

What is the SMILES notation for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?

The canonical SMILES for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate is CC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc32)cc1.COC(=O)c1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?

The InChIKey is GLSJLQGFOIDPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrCl2NO4S.C27H22BrCl2NO4S/c1-28(2,3)36-26(33)17-7-5-16(6-8-17)15-32-24-13-19(37-18-9-10-22(30)23(31)12-18)11-21(29)20(24)14-25(32)27(34)35-4;1-27(2,3)35-26(34)16-6-4-15(5-7-16)14-31-23-12-18(36-17-8-9-21(29)22(30)11-17)10-20(28)19(23)13-24(31)25(32)33/h5-14H,15H2,1-4H3;4-13H,14H2,1-3H3,(H,32,33).

What are the key properties of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?

4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate has a molecular weight of 1228.73 g/mol, XLogP of 17.22, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 158294300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).