ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate

C25H25FN2O7S — CID 166140075

IUPACethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C(C)n3cc(CO)oc3=O)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H25FN2O7S/c1-4-34-24(30)23-21(15-8-9-16(20(26)10-15)13-36(3,32)33)19-7-5-6-18(22(19)27-23)14(2)28-11-17(12-29)35-25(28)31/h5-11,14,27,29H,4,12-13H2,1-3H3
InChIKeyWPBPKPHWYQGYFK-UHFFFAOYSA-N
MW516.55 g/mol
LogP3.55
Rot. Bonds8

About ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate

ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate (PubChem CID 166140075) has the molecular formula C25H25FN2O7S and a molecular weight of 516.55 g/mol. Its IUPAC name is ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate
PubChem CID166140075
Molecular FormulaC25H25FN2O7S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Nameethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C(C)n3cc(CO)oc3=O)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H25FN2O7S/c1-4-34-24(30)23-21(15-8-9-16(20(26)10-15)13-36(3,32)33)19-7-5-6-18(22(19)27-23)14(2)28-11-17(12-29)35-25(28)31/h5-11,14,27,29H,4,12-13H2,1-3H3
InChIKeyWPBPKPHWYQGYFK-UHFFFAOYSA-N
XLogP3.55
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate (CID 166140075) is ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(C(C)n3cc(CO)oc3=O)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1.
What is the InChIKey of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate?
The InChIKey is WPBPKPHWYQGYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O7S/c1-4-34-24(30)23-21(15-8-9-16(20(26)10-15)13-36(3,32)33)19-7-5-6-18(22(19)27-23)14(2)28-11-17(12-29)35-25(28)31/h5-11,14,27,29H,4,12-13H2,1-3H3.
What are the key properties of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate?
ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate has a molecular weight of 516.55 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 166140075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).