ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate

C16H16BrF3N2O4S — CID 15604785

IUPACethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C16H16BrF3N2O4S/c1-2-26-15(23)13-14(10-8-9(17)5-6-11(10)21-13)27(24,25)22-7-3-4-12(22)16(18,19)20/h5-6,8,12,21H,2-4,7H2,1H3
InChIKeyJMNBYAXDJIKZIB-UHFFFAOYSA-N
MW469.28 g/mol
LogP3.82
Rot. Bonds4

About ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate

ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate (PubChem CID 15604785) has the molecular formula C16H16BrF3N2O4S and a molecular weight of 469.28 g/mol. Its IUPAC name is ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate
PubChem CID15604785
Molecular FormulaC16H16BrF3N2O4S
Molecular Weight469.28 g/mol
Exact Mass468.00
IUPAC Nameethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C16H16BrF3N2O4S/c1-2-26-15(23)13-14(10-8-9(17)5-6-11(10)21-13)27(24,25)22-7-3-4-12(22)16(18,19)20/h5-6,8,12,21H,2-4,7H2,1H3
InChIKeyJMNBYAXDJIKZIB-UHFFFAOYSA-N
XLogP3.82
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate (CID 15604785) is ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1C(F)(F)F.
What is the InChIKey of ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate?
The InChIKey is JMNBYAXDJIKZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2O4S/c1-2-26-15(23)13-14(10-8-9(17)5-6-11(10)21-13)27(24,25)22-7-3-4-12(22)16(18,19)20/h5-6,8,12,21H,2-4,7H2,1H3.
What are the key properties of ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate?
ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate has a molecular weight of 469.28 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2-carboxylate is sourced from PubChem (CID 15604785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).