7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid

C37H51N7O7S — CID 118737159

IUPAC7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCOCCCc1c(C(=O)O)n(CCN2CCOCC2)c2c(-c3c(C)nn(C)c3COc3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3)cccc12
InChIInChI=1S/C37H51N7O7S/c1-27-34(33(40(4)38-27)26-51-29-13-11-28(12-14-29)42-16-18-43(19-17-42)52(47,48)39(2)3)32-9-6-8-30-31(10-7-23-49-5)36(37(45)46)44(35(30)32)20-15-41-21-24-50-25-22-41/h6,8-9,11-14H,7,10,15-26H2,1-5H3,(H,45,46)
InChIKeyNXIRNRIXHFBWOT-UHFFFAOYSA-N
MW737.92 g/mol
LogP3.47
Rot. Bonds15

About 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid

7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (PubChem CID 118737159) has the molecular formula C37H51N7O7S and a molecular weight of 737.92 g/mol. Its IUPAC name is 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
PubChem CID118737159
Molecular FormulaC37H51N7O7S
Molecular Weight737.92 g/mol
Exact Mass737.36
IUPAC Name7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCOCCCc1c(C(=O)O)n(CCN2CCOCC2)c2c(-c3c(C)nn(C)c3COc3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3)cccc12
InChIInChI=1S/C37H51N7O7S/c1-27-34(33(40(4)38-27)26-51-29-13-11-28(12-14-29)42-16-18-43(19-17-42)52(47,48)39(2)3)32-9-6-8-30-31(10-7-23-49-5)36(37(45)46)44(35(30)32)20-15-41-21-24-50-25-22-41/h6,8-9,11-14H,7,10,15-26H2,1-5H3,(H,45,46)
InChIKeyNXIRNRIXHFBWOT-UHFFFAOYSA-N
XLogP3.47
TPSA134.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.92
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The IUPAC name of 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (CID 118737159) is 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The canonical SMILES for 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is COCCCc1c(C(=O)O)n(CCN2CCOCC2)c2c(-c3c(C)nn(C)c3COc3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3)cccc12.
What is the InChIKey of 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The InChIKey is NXIRNRIXHFBWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O7S/c1-27-34(33(40(4)38-27)26-51-29-13-11-28(12-14-29)42-16-18-43(19-17-42)52(47,48)39(2)3)32-9-6-8-30-31(10-7-23-49-5)36(37(45)46)44(35(30)32)20-15-41-21-24-50-25-22-41/h6,8-9,11-14H,7,10,15-26H2,1-5H3,(H,45,46).
What are the key properties of 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid has a molecular weight of 737.92 g/mol, XLogP of 3.47, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 118737159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).