2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid

C22H21F3N2O4S — CID 121300134

IUPAC2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid
SMILESCC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1c(C(C)(C)C)n(C(=O)O)c2ccccc12
InChIInChI=1S/C22H21F3N2O4S/c1-11(26-19(29)15-10-9-14(32-15)18(28)22(23,24)25)16-12-7-5-6-8-13(12)27(20(30)31)17(16)21(2,3)4/h5-11H,1-4H3,(H,26,29)(H,30,31)
InChIKeyHUCVOAONSJWAMW-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.76
Rot. Bonds4

About 2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid

2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid (PubChem CID 121300134) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid
PubChem CID121300134
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid
SMILESCC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1c(C(C)(C)C)n(C(=O)O)c2ccccc12
InChIInChI=1S/C22H21F3N2O4S/c1-11(26-19(29)15-10-9-14(32-15)18(28)22(23,24)25)16-12-7-5-6-8-13(12)27(20(30)31)17(16)21(2,3)4/h5-11H,1-4H3,(H,26,29)(H,30,31)
InChIKeyHUCVOAONSJWAMW-UHFFFAOYSA-N
XLogP5.76
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid (CID 121300134) is 2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid is CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1c(C(C)(C)C)n(C(=O)O)c2ccccc12.
What is the InChIKey of 2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid?
The InChIKey is HUCVOAONSJWAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-11(26-19(29)15-10-9-14(32-15)18(28)22(23,24)25)16-12-7-5-6-8-13(12)27(20(30)31)17(16)21(2,3)4/h5-11H,1-4H3,(H,26,29)(H,30,31).
What are the key properties of 2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid?
2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid has a molecular weight of 466.48 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]indole-1-carboxylic acid is sourced from PubChem (CID 121300134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).