4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one

C29H22F4N2O4S — CID 147944345

IUPAC4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one
SMILESCc1cc(CC(=O)C(Cc2ccc(F)cc2F)S(=O)(=O)c2cn(Cc3ccc(F)cc3F)c3ccccc23)no1
InChIInChI=1S/C29H22F4N2O4S/c1-17-10-22(34-39-17)14-27(36)28(11-18-6-8-20(30)12-24(18)32)40(37,38)29-16-35(26-5-3-2-4-23(26)29)15-19-7-9-21(31)13-25(19)33/h2-10,12-13,16,28H,11,14-15H2,1H3
InChIKeyIMJFVAFTVVAULC-UHFFFAOYSA-N
MW570.56 g/mol
LogP5.74
Rot. Bonds9

About 4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one

4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one (PubChem CID 147944345) has the molecular formula C29H22F4N2O4S and a molecular weight of 570.56 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one
PubChem CID147944345
Molecular FormulaC29H22F4N2O4S
Molecular Weight570.56 g/mol
Exact Mass570.12
IUPAC Name4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one
SMILESCc1cc(CC(=O)C(Cc2ccc(F)cc2F)S(=O)(=O)c2cn(Cc3ccc(F)cc3F)c3ccccc23)no1
InChIInChI=1S/C29H22F4N2O4S/c1-17-10-22(34-39-17)14-27(36)28(11-18-6-8-20(30)12-24(18)32)40(37,38)29-16-35(26-5-3-2-4-23(26)29)15-19-7-9-21(31)13-25(19)33/h2-10,12-13,16,28H,11,14-15H2,1H3
InChIKeyIMJFVAFTVVAULC-UHFFFAOYSA-N
XLogP5.74
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one?
The IUPAC name of 4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one (CID 147944345) is 4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one.
What is the SMILES notation for 4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one?
The canonical SMILES for 4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one is Cc1cc(CC(=O)C(Cc2ccc(F)cc2F)S(=O)(=O)c2cn(Cc3ccc(F)cc3F)c3ccccc23)no1.
What is the InChIKey of 4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one?
The InChIKey is IMJFVAFTVVAULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N2O4S/c1-17-10-22(34-39-17)14-27(36)28(11-18-6-8-20(30)12-24(18)32)40(37,38)29-16-35(26-5-3-2-4-23(26)29)15-19-7-9-21(31)13-25(19)33/h2-10,12-13,16,28H,11,14-15H2,1H3.
What are the key properties of 4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one?
4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one has a molecular weight of 570.56 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-3-[1-[(2,4-difluorophenyl)methyl]indol-3-yl]sulfonyl-1-(5-methyl-1,2-oxazol-3-yl)butan-2-one is sourced from PubChem (CID 147944345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).