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

C17H13F3N2O4S — CID 18185328

IUPAC1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1Cc1ccccc1
InChIInChI=1S/C17H13F3N2O4S/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/h1-9,21H,10H2,(H,23,24)
InChIKeyJHBOLPQKOGXVPD-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.65
Rot. Bonds5

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

1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (PubChem CID 18185328) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
PubChem CID18185328
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1Cc1ccccc1
InChIInChI=1S/C17H13F3N2O4S/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/h1-9,21H,10H2,(H,23,24)
InChIKeyJHBOLPQKOGXVPD-UHFFFAOYSA-N
XLogP3.65
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.65
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
1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid
CID 46398840
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-(3-Carboxyphenyl)-3-(2-mercapto-ethyl)-1H-indole-2-carboxylic acid
CID 10125929
1-[[3-Carboxy-5-(1,1-dimethylethyl)phenyl]methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10194465
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
5-Amino-1-(3,4-dichloro-benzyl)-1H-indole-2-carboxylic acid
CID 22310995

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (CID 18185328) is 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-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-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The InChIKey is JHBOLPQKOGXVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/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/h1-9,21H,10H2,(H,23,24).
What are the key properties of 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid has a molecular weight of 398.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid is sourced from PubChem (CID 18185328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).