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

C34H32F6N4O8S2 — CID 162196535

IUPAC1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1CC1CCCCC1.O=C(O)c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1Cc1ccccc1
InChIInChI=1S/C17H19F3N2O4S.C17H13F3N2O4S/c2*18-17(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);1-9,21H,10H2,(H,23,24)
InChIKeyZQZZMUSYSWHYFE-UHFFFAOYSA-N
MW802.77 g/mol
LogP7.83
Rot. Bonds10

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

1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (PubChem CID 162196535) has the molecular formula C34H32F6N4O8S2 and a molecular weight of 802.77 g/mol. Its IUPAC name is 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
PubChem CID162196535
Molecular FormulaC34H32F6N4O8S2
Molecular Weight802.77 g/mol
Exact Mass802.16
IUPAC Name1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1CC1CCCCC1.O=C(O)c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1Cc1ccccc1
InChIInChI=1S/C17H19F3N2O4S.C17H13F3N2O4S/c2*18-17(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);1-9,21H,10H2,(H,23,24)
InChIKeyZQZZMUSYSWHYFE-UHFFFAOYSA-N
XLogP7.83
TPSA176.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.77
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
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5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 54330108
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CID 22310878
1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide
CID 161133236
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]benzenesulfonamide
CID 11166194
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 141247478
(1-benzylindol-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 71893736
5-amino-1-benzyl-N-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (CID 162196535) is 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid is O=C(O)c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1CC1CCCCC1.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;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The InChIKey is ZQZZMUSYSWHYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4S.C17H13F3N2O4S/c2*18-17(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);1-9,21H,10H2,(H,23,24).
What are the key properties of 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid has a molecular weight of 802.77 g/mol, XLogP of 7.83, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid is sourced from PubChem (CID 162196535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).