1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

C27H21F2N3O4S — CID 157136533

IUPAC1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCc1cc(CC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cccnc4)c3)c3cc(F)cc(F)c23)no1
InChIInChI=1S/C27H21F2N3O4S/c1-17-8-22(31-36-17)12-23(33)16-37(34,35)26-15-32(25-11-21(28)10-24(29)27(25)26)14-18-4-2-5-19(9-18)20-6-3-7-30-13-20/h2-11,13,15H,12,14,16H2,1H3
InChIKeyBMJWTWRKLYNRGK-UHFFFAOYSA-N
MW521.55 g/mol
LogP4.91
Rot. Bonds8

About 1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (PubChem CID 157136533) has the molecular formula C27H21F2N3O4S and a molecular weight of 521.55 g/mol. Its IUPAC name is 1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
PubChem CID157136533
Molecular FormulaC27H21F2N3O4S
Molecular Weight521.55 g/mol
Exact Mass521.12
IUPAC Name1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCc1cc(CC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cccnc4)c3)c3cc(F)cc(F)c23)no1
InChIInChI=1S/C27H21F2N3O4S/c1-17-8-22(31-36-17)12-23(33)16-37(34,35)26-15-32(25-11-21(28)10-24(29)27(25)26)14-18-4-2-5-19(9-18)20-6-3-7-30-13-20/h2-11,13,15H,12,14,16H2,1H3
InChIKeyBMJWTWRKLYNRGK-UHFFFAOYSA-N
XLogP4.91
TPSA95.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The IUPAC name of 1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (CID 157136533) is 1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.
What is the SMILES notation for 1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The canonical SMILES for 1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is Cc1cc(CC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cccnc4)c3)c3cc(F)cc(F)c23)no1.
What is the InChIKey of 1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The InChIKey is BMJWTWRKLYNRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O4S/c1-17-8-22(31-36-17)12-23(33)16-37(34,35)26-15-32(25-11-21(28)10-24(29)27(25)26)14-18-4-2-5-19(9-18)20-6-3-7-30-13-20/h2-11,13,15H,12,14,16H2,1H3.
What are the key properties of 1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one has a molecular weight of 521.55 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-difluoro-1-[(3-pyridin-3-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is sourced from PubChem (CID 157136533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).