2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide

C27H24FN5O4S — CID 121272811

IUPAC2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide
SMILES[H]N=S(=O)(CCO)c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2)cc1
InChIInChI=1S/C27H24FN5O4S/c28-21-4-8-24-20(13-21)14-25(27-30-9-11-37-27)33(24)17-26(35)32-16-22-5-1-19(15-31-22)18-2-6-23(7-3-18)38(29,36)12-10-34/h1-9,11,13-15,29,34H,10,12,16-17H2,(H,32,35)
InChIKeyAOTFVBOIIYHKIF-UHFFFAOYSA-N
MW533.59 g/mol
LogP4.21
Rot. Bonds9

About 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide

2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide (PubChem CID 121272811) has the molecular formula C27H24FN5O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide
PubChem CID121272811
Molecular FormulaC27H24FN5O4S
Molecular Weight533.59 g/mol
Exact Mass533.15
IUPAC Name2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide
SMILES[H]N=S(=O)(CCO)c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2)cc1
InChIInChI=1S/C27H24FN5O4S/c28-21-4-8-24-20(13-21)14-25(27-30-9-11-37-27)33(24)17-26(35)32-16-22-5-1-19(15-31-22)18-2-6-23(7-3-18)38(29,36)12-10-34/h1-9,11,13-15,29,34H,10,12,16-17H2,(H,32,35)
InChIKeyAOTFVBOIIYHKIF-UHFFFAOYSA-N
XLogP4.21
TPSA134.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide (CID 121272811) is 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide is [H]N=S(=O)(CCO)c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2)cc1.
What is the InChIKey of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?
The InChIKey is AOTFVBOIIYHKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4S/c28-21-4-8-24-20(13-21)14-25(27-30-9-11-37-27)33(24)17-26(35)32-16-22-5-1-19(15-31-22)18-2-6-23(7-3-18)38(29,36)12-10-34/h1-9,11,13-15,29,34H,10,12,16-17H2,(H,32,35).
What are the key properties of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?
2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide has a molecular weight of 533.59 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-hydroxyethylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 121272811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).