2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole

C29H19F2N3O3S — CID 67043673

IUPAC2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole
SMILESCc1cc(-c2ncco2)ncc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H19F2N3O3S/c1-18-14-25(29-32-12-13-37-29)33-17-22(18)19-10-11-26-20(15-19)16-27(28-23(30)8-5-9-24(28)31)34(26)38(35,36)21-6-3-2-4-7-21/h2-17H,1H3
InChIKeyVRXZTSAOHSWZEJ-UHFFFAOYSA-N
MW527.55 g/mol
LogP6.85
Rot. Bonds5

About 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole

2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole (PubChem CID 67043673) has the molecular formula C29H19F2N3O3S and a molecular weight of 527.55 g/mol. Its IUPAC name is 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole
PubChem CID67043673
Molecular FormulaC29H19F2N3O3S
Molecular Weight527.55 g/mol
Exact Mass527.11
IUPAC Name2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole
SMILESCc1cc(-c2ncco2)ncc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H19F2N3O3S/c1-18-14-25(29-32-12-13-37-29)33-17-22(18)19-10-11-26-20(15-19)16-27(28-23(30)8-5-9-24(28)31)34(26)38(35,36)21-6-3-2-4-7-21/h2-17H,1H3
InChIKeyVRXZTSAOHSWZEJ-UHFFFAOYSA-N
XLogP6.85
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole?
The IUPAC name of 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole (CID 67043673) is 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole.
What is the SMILES notation for 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole?
The canonical SMILES for 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole is Cc1cc(-c2ncco2)ncc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole?
The InChIKey is VRXZTSAOHSWZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N3O3S/c1-18-14-25(29-32-12-13-37-29)33-17-22(18)19-10-11-26-20(15-19)16-27(28-23(30)8-5-9-24(28)31)34(26)38(35,36)21-6-3-2-4-7-21/h2-17H,1H3.
What are the key properties of 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole?
2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole has a molecular weight of 527.55 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]-1,3-oxazole is sourced from PubChem (CID 67043673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).