2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide

C27H24FN5O3S — CID 121272605

IUPAC2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide
SMILES[H]N=S(C)(=O)c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2C)cc1
InChIInChI=1S/C27H24FN5O3S/c1-17-23(18-3-7-22(8-4-18)37(2,29)35)9-6-21(32-17)15-31-26(34)16-33-24-10-5-20(28)13-19(24)14-25(33)27-30-11-12-36-27/h3-14,29H,15-16H2,1-2H3,(H,31,34)
InChIKeyYBPMHHXDHGQRBN-UHFFFAOYSA-N
MW517.59 g/mol
LogP5.16
Rot. Bonds7

About 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide

2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide (PubChem CID 121272605) has the molecular formula C27H24FN5O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide
PubChem CID121272605
Molecular FormulaC27H24FN5O3S
Molecular Weight517.59 g/mol
Exact Mass517.16
IUPAC Name2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide
SMILES[H]N=S(C)(=O)c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2C)cc1
InChIInChI=1S/C27H24FN5O3S/c1-17-23(18-3-7-22(8-4-18)37(2,29)35)9-6-21(32-17)15-31-26(34)16-33-24-10-5-20(28)13-19(24)14-25(33)27-30-11-12-36-27/h3-14,29H,15-16H2,1-2H3,(H,31,34)
InChIKeyYBPMHHXDHGQRBN-UHFFFAOYSA-N
XLogP5.16
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide (CID 121272605) is 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide is [H]N=S(C)(=O)c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2C)cc1.
What is the InChIKey of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?
The InChIKey is YBPMHHXDHGQRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3S/c1-17-23(18-3-7-22(8-4-18)37(2,29)35)9-6-21(32-17)15-31-26(34)16-33-24-10-5-20(28)13-19(24)14-25(33)27-30-11-12-36-27/h3-14,29H,15-16H2,1-2H3,(H,31,34).
What are the key properties of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?
2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide has a molecular weight of 517.59 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[[6-methyl-5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 121272605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).