[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium

C35H36ClF2N8O5S+ — CID 123290439

IUPAC[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium
SMILESCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)[nH]c(C[N+](C)(C)C(=O)c2cnc(F)nc2F)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C35H35ClF2N8O5S/c1-20-28(17-25-24-16-23(9-10-27(24)41-32(25)47)52(50,51)44(3)22-8-6-7-21(36)15-22)40-29(30(20)33(48)45-13-11-43(2)12-14-45)19-46(4,5)34(49)26-18-39-35(38)42-31(26)37/h6-10,15-18H,11-14,19H2,1-5H3,(H-,40,41,47,48)/p+1
InChIKeyCHHRDYBFEHOKHV-UHFFFAOYSA-O
MW754.24 g/mol
LogP4.17
Rot. Bonds8

About [5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium

[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium (PubChem CID 123290439) has the molecular formula C35H36ClF2N8O5S+ and a molecular weight of 754.24 g/mol. Its IUPAC name is [5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium.

Molecular Properties

Compound Name[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium
PubChem CID123290439
Molecular FormulaC35H36ClF2N8O5S+
Molecular Weight754.24 g/mol
Exact Mass753.22
IUPAC Name[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium
SMILESCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)[nH]c(C[N+](C)(C)C(=O)c2cnc(F)nc2F)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C35H35ClF2N8O5S/c1-20-28(17-25-24-16-23(9-10-27(24)41-32(25)47)52(50,51)44(3)22-8-6-7-21(36)15-22)40-29(30(20)33(48)45-13-11-43(2)12-14-45)19-46(4,5)34(49)26-18-39-35(38)42-31(26)37/h6-10,15-18H,11-14,19H2,1-5H3,(H-,40,41,47,48)/p+1
InChIKeyCHHRDYBFEHOKHV-UHFFFAOYSA-O
XLogP4.17
TPSA148.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.24
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

US12139488, Example 96
CID 166081426
US20240417387, Example 027
CID 171775406
(R,E)-N-(4-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118025506
3-[1-[6-chloro-1-(3,5-difluorophenyl)sulfonylindole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 16059485
N-[[5-[(Z)-[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide
CID 58263781
N-[3-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 68105005
N-[[5-[(Z)-[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-6,7-dihydro-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide
CID 68400017
N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide
CID 76749631
5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide
CID 76900817
6-chloro-5-fluoro-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 130408625
6-chloro-4-fluoro-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 130420743
4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide
CID 137100736

Frequently Asked Questions

What is the IUPAC name of [5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium?
The IUPAC name of [5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium (CID 123290439) is [5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium.
What is the SMILES notation for [5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium?
The canonical SMILES for [5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium is Cc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)[nH]c(C[N+](C)(C)C(=O)c2cnc(F)nc2F)c1C(=O)N1CCN(C)CC1.
What is the InChIKey of [5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium?
The InChIKey is CHHRDYBFEHOKHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H35ClF2N8O5S/c1-20-28(17-25-24-16-23(9-10-27(24)41-32(25)47)52(50,51)44(3)22-8-6-7-21(36)15-22)40-29(30(20)33(48)45-13-11-43(2)12-14-45)19-46(4,5)34(49)26-18-39-35(38)42-31(26)37/h6-10,15-18H,11-14,19H2,1-5H3,(H-,40,41,47,48)/p+1.
What are the key properties of [5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium?
[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium has a molecular weight of 754.24 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium is sourced from PubChem (CID 123290439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).