6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid

C49H58ClN9O9S2 — CID 135346803

About 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid

6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid (PubChem CID 135346803) has the molecular formula C49H58ClN9O9S2 and a molecular weight of 1016.64 g/mol. Its IUPAC name is 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid
• PubChem CID: 135346803
• Molecular Formula: C49H58ClN9O9S2
• Molecular Weight: 1016.64 g/mol
• Exact Mass: 1015.35
• IUPAC Name: 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid
• SMILES: CN(C)S(=O)(=O)N1CCN(c2ccc(OCc3nn(C)c(CNCc4cc(CCc5cc(O)c6ccccc6c5)n(C)n4)c3-c3c(Cl)ccc4c(CCCOS(C)(=O)=O)c(C(=O)O)n(C)c34)cc2)CC1
• InChI: InChI=1S/C49H58ClN9O9S2/c1-54(2)70(65,66)59-23-21-58(22-24-59)35-15-17-37(18-16-35)67-31-42-46(45-41(50)20-19-40-39(12-9-25-68-69(6,63)64)48(49(61)62)55(3)47(40)45)43(57(5)53-42)30-51-29-34-28-36(56(4)52-34)14-13-32-26-33-10-7-8-11-38(33)44(60)27-32/h7-8,10-11,15-20,26-28,51,60H,9,12-14,21-25,29-31H2,1-6H3,(H,61,62)
• InChIKey: PEQPPLAITLZJHG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 206.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.64
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid?

The IUPAC name of 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid (CID 135346803) is 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid.

What is the SMILES notation for 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid?

The canonical SMILES for 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid is CN(C)S(=O)(=O)N1CCN(c2ccc(OCc3nn(C)c(CNCc4cc(CCc5cc(O)c6ccccc6c5)n(C)n4)c3-c3c(Cl)ccc4c(CCCOS(C)(=O)=O)c(C(=O)O)n(C)c34)cc2)CC1.

What is the InChIKey of 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid?

The InChIKey is PEQPPLAITLZJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58ClN9O9S2/c1-54(2)70(65,66)59-23-21-58(22-24-59)35-15-17-37(18-16-35)67-31-42-46(45-41(50)20-19-40-39(12-9-25-68-69(6,63)64)48(49(61)62)55(3)47(40)45)43(57(5)53-42)30-51-29-34-28-36(56(4)52-34)14-13-32-26-33-10-7-8-11-38(33)44(60)27-32/h7-8,10-11,15-20,26-28,51,60H,9,12-14,21-25,29-31H2,1-6H3,(H,61,62).

What are the key properties of 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid?

6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid has a molecular weight of 1016.64 g/mol, XLogP of 6.01, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 135346803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).