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

C31H30FN5O4S — CID 121272772

IUPAC2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-morpholin-4-ylethylsulfinyl)phenyl]-2-pyridinyl]methyl]acetamide
SMILESO=C(Cn1c(-c2ncco2)cc2cc(F)ccc21)NCc1ccc(-c2ccc(S(=O)CCN3CCOCC3)cc2)cn1
InChIInChI=1S/C31H30FN5O4S/c32-25-4-8-28-24(17-25)18-29(31-33-9-13-41-31)37(28)21-30(38)35-20-26-5-1-23(19-34-26)22-2-6-27(7-3-22)42(39)16-12-36-10-14-40-15-11-36/h1-9,13,17-19H,10-12,14-16,20-21H2,(H,35,38)
InChIKeyFSTXYDLTBWBKPH-UHFFFAOYSA-N
MW587.68 g/mol
LogP4.25
Rot. Bonds10

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

2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-morpholin-4-ylethylsulfinyl)phenyl]-2-pyridinyl]methyl]acetamide (PubChem CID 121272772) has the molecular formula C31H30FN5O4S and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-morpholin-4-ylethylsulfinyl)phenyl]-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-morpholin-4-ylethylsulfinyl)phenyl]-2-pyridinyl]methyl]acetamide
PubChem CID121272772
Molecular FormulaC31H30FN5O4S
Molecular Weight587.68 g/mol
Exact Mass587.20
IUPAC Name2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-morpholin-4-ylethylsulfinyl)phenyl]-2-pyridinyl]methyl]acetamide
SMILESO=C(Cn1c(-c2ncco2)cc2cc(F)ccc21)NCc1ccc(-c2ccc(S(=O)CCN3CCOCC3)cc2)cn1
InChIInChI=1S/C31H30FN5O4S/c32-25-4-8-28-24(17-25)18-29(31-33-9-13-41-31)37(28)21-30(38)35-20-26-5-1-23(19-34-26)22-2-6-27(7-3-22)42(39)16-12-36-10-14-40-15-11-36/h1-9,13,17-19H,10-12,14-16,20-21H2,(H,35,38)
InChIKeyFSTXYDLTBWBKPH-UHFFFAOYSA-N
XLogP4.25
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.25
H-Bond Donors ≤ 51
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-morpholin-4-ylethylsulfinyl)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-morpholin-4-ylethylsulfinyl)phenyl]-2-pyridinyl]methyl]acetamide (CID 121272772) is 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-morpholin-4-ylethylsulfinyl)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-morpholin-4-ylethylsulfinyl)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-morpholin-4-ylethylsulfinyl)phenyl]-2-pyridinyl]methyl]acetamide is O=C(Cn1c(-c2ncco2)cc2cc(F)ccc21)NCc1ccc(-c2ccc(S(=O)CCN3CCOCC3)cc2)cn1.
What is the InChIKey of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-morpholin-4-ylethylsulfinyl)phenyl]-2-pyridinyl]methyl]acetamide?
The InChIKey is FSTXYDLTBWBKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4S/c32-25-4-8-28-24(17-25)18-29(31-33-9-13-41-31)37(28)21-30(38)35-20-26-5-1-23(19-34-26)22-2-6-27(7-3-22)42(39)16-12-36-10-14-40-15-11-36/h1-9,13,17-19H,10-12,14-16,20-21H2,(H,35,38).
What are the key properties of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-morpholin-4-ylethylsulfinyl)phenyl]-2-pyridinyl]methyl]acetamide?
2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-(2-morpholin-4-ylethylsulfinyl)phenyl]-2-pyridinyl]methyl]acetamide has a molecular weight of 587.68 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 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-morpholin-4-ylethylsulfinyl)phenyl]-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 121272772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).