ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate

C27H23F4N3O6S — CID 58132776

IUPACethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F
InChIInChI=1S/C27H23F4N3O6S/c1-2-40-22(35)11-13-41(38,39)33-26(37)24-23(18-7-5-12-32-25(18)36)19-14-17(27(29,30)31)9-10-21(19)34(24)15-16-6-3-4-8-20(16)28/h3-10,12,14H,2,11,13,15H2,1H3,(H,32,36)(H,33,37)
InChIKeyGCCHROSJKXDZBJ-UHFFFAOYSA-N
MW593.56 g/mol
LogP4.22
Rot. Bonds9

About ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate

ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate (PubChem CID 58132776) has the molecular formula C27H23F4N3O6S and a molecular weight of 593.56 g/mol. Its IUPAC name is ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate
PubChem CID58132776
Molecular FormulaC27H23F4N3O6S
Molecular Weight593.56 g/mol
Exact Mass593.12
IUPAC Nameethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F
InChIInChI=1S/C27H23F4N3O6S/c1-2-40-22(35)11-13-41(38,39)33-26(37)24-23(18-7-5-12-32-25(18)36)19-14-17(27(29,30)31)9-10-21(19)34(24)15-16-6-3-4-8-20(16)28/h3-10,12,14H,2,11,13,15H2,1H3,(H,32,36)(H,33,37)
InChIKeyGCCHROSJKXDZBJ-UHFFFAOYSA-N
XLogP4.22
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate (CID 58132776) is ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F.
What is the InChIKey of ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate?
The InChIKey is GCCHROSJKXDZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O6S/c1-2-40-22(35)11-13-41(38,39)33-26(37)24-23(18-7-5-12-32-25(18)36)19-14-17(27(29,30)31)9-10-21(19)34(24)15-16-6-3-4-8-20(16)28/h3-10,12,14H,2,11,13,15H2,1H3,(H,32,36)(H,33,37).
What are the key properties of ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate?
ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate has a molecular weight of 593.56 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate is sourced from PubChem (CID 58132776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).