ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate

C23H25F3N2O4S — CID 11712751

IUPACethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1CC(NS(=O)(=O)c1c(C)cc(C)cc1C)C(F)(F)F
InChIInChI=1S/C23H25F3N2O4S/c1-5-32-22(29)19-12-17-8-6-7-9-18(17)28(19)13-20(23(24,25)26)27-33(30,31)21-15(3)10-14(2)11-16(21)4/h6-12,20,27H,5,13H2,1-4H3
InChIKeyTWBAEVQBIPWMKE-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.65
Rot. Bonds7

About ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate

ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate (PubChem CID 11712751) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate
PubChem CID11712751
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC Nameethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1CC(NS(=O)(=O)c1c(C)cc(C)cc1C)C(F)(F)F
InChIInChI=1S/C23H25F3N2O4S/c1-5-32-22(29)19-12-17-8-6-7-9-18(17)28(19)13-20(23(24,25)26)27-33(30,31)21-15(3)10-14(2)11-16(21)4/h6-12,20,27H,5,13H2,1-4H3
InChIKeyTWBAEVQBIPWMKE-UHFFFAOYSA-N
XLogP4.65
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate (CID 11712751) is ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1CC(NS(=O)(=O)c1c(C)cc(C)cc1C)C(F)(F)F.
What is the InChIKey of ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate?
The InChIKey is TWBAEVQBIPWMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-5-32-22(29)19-12-17-8-6-7-9-18(17)28(19)13-20(23(24,25)26)27-33(30,31)21-15(3)10-14(2)11-16(21)4/h6-12,20,27H,5,13H2,1-4H3.
What are the key properties of ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate?
ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate has a molecular weight of 482.52 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-2-carboxylate is sourced from PubChem (CID 11712751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).