N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide

C23H18F3N3O3S — CID 3943571

IUPACN-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C23H18F3N3O3S/c24-23(25,26)32-16-9-7-15(8-10-16)28-21(30)19(29-22(31)20-6-3-11-33-20)12-14-13-27-18-5-2-1-4-17(14)18/h1-11,13,19,27H,12H2,(H,28,30)(H,29,31)
InChIKeyDIZZJHXXEGTXPO-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.11
Rot. Bonds7

About N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide

N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide (PubChem CID 3943571) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
PubChem CID3943571
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC NameN-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C23H18F3N3O3S/c24-23(25,26)32-16-9-7-15(8-10-16)28-21(30)19(29-22(31)20-6-3-11-33-20)12-14-13-27-18-5-2-1-4-17(14)18/h1-11,13,19,27H,12H2,(H,28,30)(H,29,31)
InChIKeyDIZZJHXXEGTXPO-UHFFFAOYSA-N
XLogP5.11
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide (CID 3943571) is N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide?
The InChIKey is DIZZJHXXEGTXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c24-23(25,26)32-16-9-7-15(8-10-16)28-21(30)19(29-22(31)20-6-3-11-33-20)12-14-13-27-18-5-2-1-4-17(14)18/h1-11,13,19,27H,12H2,(H,28,30)(H,29,31).
What are the key properties of N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide?
N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 3943571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).