3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate

C22H21F3N4O3S — CID 157037088

IUPAC3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
SMILES[H]N=S(C)(=O)CCCOC(=O)c1ccc2c(c1)c1cn(C)nc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O3S/c1-28-13-18-17-12-14(21(30)32-10-3-11-33(2,26)31)4-9-19(17)29(20(18)27-28)16-7-5-15(6-8-16)22(23,24)25/h4-9,12-13,26H,3,10-11H2,1-2H3
InChIKeyAXHHXDDDNAZPQT-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.76
Rot. Bonds6

About 3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate

3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate (PubChem CID 157037088) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate.

Molecular Properties

Compound Name3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
PubChem CID157037088
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
SMILES[H]N=S(C)(=O)CCCOC(=O)c1ccc2c(c1)c1cn(C)nc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O3S/c1-28-13-18-17-12-14(21(30)32-10-3-11-33(2,26)31)4-9-19(17)29(20(18)27-28)16-7-5-15(6-8-16)22(23,24)25/h4-9,12-13,26H,3,10-11H2,1-2H3
InChIKeyAXHHXDDDNAZPQT-UHFFFAOYSA-N
XLogP4.76
TPSA89.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037365
ethyl 4-(4-fluorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037645
2-methyl-7-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole
CID 157038056
ethyl 4-(4-chlorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037273
tert-butyl N-[2-[2-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 157037407
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838335
N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037964
2-methyl-4-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037917
[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid
CID 157037680
ethyl 4-(4-cyclopentylphenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037620

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate?
The IUPAC name of 3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate (CID 157037088) is 3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate.
What is the SMILES notation for 3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate?
The canonical SMILES for 3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate is [H]N=S(C)(=O)CCCOC(=O)c1ccc2c(c1)c1cn(C)nc1n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate?
The InChIKey is AXHHXDDDNAZPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-28-13-18-17-12-14(21(30)32-10-3-11-33(2,26)31)4-9-19(17)29(20(18)27-28)16-7-5-15(6-8-16)22(23,24)25/h4-9,12-13,26H,3,10-11H2,1-2H3.
What are the key properties of 3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate?
3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate is sourced from PubChem (CID 157037088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).