1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid

C17H19F3N2O4S — CID 18185364

IUPAC1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1CC1CCCCC1
InChIInChI=1S/C17H19F3N2O4S/c18-17(19,20)27(25,26)21-13-6-7-14-12(8-13)9-15(16(23)24)22(14)10-11-4-2-1-3-5-11/h6-9,11,21H,1-5,10H2,(H,23,24)
InChIKeyYOPCIRQVZVWKEZ-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.18
Rot. Bonds5

About 1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid

1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (PubChem CID 18185364) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
PubChem CID18185364
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Name1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1CC1CCCCC1
InChIInChI=1S/C17H19F3N2O4S/c18-17(19,20)27(25,26)21-13-6-7-14-12(8-13)9-15(16(23)24)22(14)10-11-4-2-1-3-5-11/h6-9,11,21H,1-5,10H2,(H,23,24)
InChIKeyYOPCIRQVZVWKEZ-UHFFFAOYSA-N
XLogP4.18
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
1-Phenyl-1H-Indole-2-Carboxylic Acid
CID 646116
5-Fluoro-1-methyl-1H-indole-2-carboxylic acid
CID 662546
1-(2-Oxo-2-p-tolyl-ethyl)-1H-indole-2-carboxylic acid
CID 6489279
1-[(2-Carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10215518
1-[(4-Carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10309012
1-[(3-Carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10309013
4-{[5-(3,3-Dimethyl-butyrylamino)-1-(2-fluoro-benzyl)-1H-indole-2-carbonyl]-amino}-benzoic acid
CID 22144657
1-benzyl-1H-indole-2-carboxylic acid
CID 261407
3-{2-[(2,4-difluorophenyl)amino]-2-oxoethyl}-1-methyl-1H-indole-2-carboxylic acid
CID 3244407
1-ethyl-3-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethyl)-1H-indole-2-carboxylic acid
CID 22330752
1-[(4-Tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 127051188

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The IUPAC name of 1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (CID 18185364) is 1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid is O=C(O)c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The InChIKey is YOPCIRQVZVWKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4S/c18-17(19,20)27(25,26)21-13-6-7-14-12(8-13)9-15(16(23)24)22(14)10-11-4-2-1-3-5-11/h6-9,11,21H,1-5,10H2,(H,23,24).
What are the key properties of 1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid has a molecular weight of 404.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid is sourced from PubChem (CID 18185364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).