3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate

C54H50BBrCl2F2N4O9S — CID 158388425

About 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate

3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate (PubChem CID 158388425) has the molecular formula C54H50BBrCl2F2N4O9S and a molecular weight of 1130.70 g/mol. Its IUPAC name is 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
• PubChem CID: 158388425
• Molecular Formula: C54H50BBrCl2F2N4O9S
• Molecular Weight: 1130.70 g/mol
• Exact Mass: 1128.19
• IUPAC Name: 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1Br.COc1cccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c1Cl.Cc1cccc(B(O)O)c1Cl
• InChI: InChI=1S/C24H22BrFN2O4S.C23H20ClFN2O3.C7H8BClO2/c1-13(2)20-21(25)23(24(29)32-4)27-22(20)18-11-15(26)12-19-17(18)9-10-28(19)33(30,31)16-7-5-14(3)6-8-16;1-11(2)18-19(14-5-4-6-17(30-3)20(14)24)22(23(28)29)27-21(18)15-9-12(25)10-16-13(15)7-8-26-16;1-5-3-2-4-6(7(5)9)8(10)11/h5-13,27H,1-4H3;4-11,26-27H,1-3H3,(H,28,29);2-4,10-11H,1H3
• InChIKey: GWQLBWJYBWVSMQ-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 199.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.70
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?

The IUPAC name of 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate (CID 158388425) is 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?

The canonical SMILES for 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1Br.COc1cccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c1Cl.Cc1cccc(B(O)O)c1Cl.

What is the InChIKey of 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?

The InChIKey is GWQLBWJYBWVSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN2O4S.C23H20ClFN2O3.C7H8BClO2/c1-13(2)20-21(25)23(24(29)32-4)27-22(20)18-11-15(26)12-19-17(18)9-10-28(19)33(30,31)16-7-5-14(3)6-8-16;1-11(2)18-19(14-5-4-6-17(30-3)20(14)24)22(23(28)29)27-21(18)15-9-12(25)10-16-13(15)7-8-26-16;1-5-3-2-4-6(7(5)9)8(10)11/h5-13,27H,1-4H3;4-11,26-27H,1-3H3,(H,28,29);2-4,10-11H,1H3.

What are the key properties of 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?

3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate has a molecular weight of 1130.70 g/mol, XLogP of 12.77, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-3-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;(2-chloro-3-methylphenyl)boronic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 158388425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).