methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate

C22H23F3N2O4S — CID 57473954

IUPACmethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(F)(F)F)c2ccccc12
InChIInChI=1S/C22H23F3N2O4S/c1-13-9-14(2)20(15(3)10-13)32(29,30)26-19(22(23,24)25)12-27-11-17(21(28)31-4)16-7-5-6-8-18(16)27/h5-11,19,26H,12H2,1-4H3
InChIKeySWWKUPOVRCEYPR-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.26
Rot. Bonds6

About methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate

methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate (PubChem CID 57473954) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate
PubChem CID57473954
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Namemethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(F)(F)F)c2ccccc12
InChIInChI=1S/C22H23F3N2O4S/c1-13-9-14(2)20(15(3)10-13)32(29,30)26-19(22(23,24)25)12-27-11-17(21(28)31-4)16-7-5-6-8-18(16)27/h5-11,19,26H,12H2,1-4H3
InChIKeySWWKUPOVRCEYPR-UHFFFAOYSA-N
XLogP4.26
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate with MolForge

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Related Compounds

N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 57474030
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[2,3-c]pyridin-1-ylpropan-2-yl)benzenesulfonamide
CID 57473926
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11683513
methyl 1-(2,4-dimethylbenzoyl)indole-3-carboxylate
CID 925279
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide
CID 25161194
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[3-(trifluoromethoxy)phenoxy]propan-2-yl]benzenesulfonamide
CID 25168087
methyl 1-(3-amino-3-methylbutyl)indole-3-carboxylate
CID 58875117
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylanilino)propan-2-yl]benzenesulfonamide
CID 59203613
2,4-dimethyl-N-[(2S)-1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide
CID 25205965
N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168492

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate (CID 57473954) is methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate is COC(=O)c1cn(CC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(F)(F)F)c2ccccc12.
What is the InChIKey of methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate?
The InChIKey is SWWKUPOVRCEYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c1-13-9-14(2)20(15(3)10-13)32(29,30)26-19(22(23,24)25)12-27-11-17(21(28)31-4)16-7-5-6-8-18(16)27/h5-11,19,26H,12H2,1-4H3.
What are the key properties of methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate?
methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate has a molecular weight of 468.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate is sourced from PubChem (CID 57473954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).