4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline

C26H24N4O3S — CID 59812074

IUPAC4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
SMILESCc1noc(C)c1-c1cn(S(=O)(=O)c2ccccc2)c2ncc(-c3ccc(N(C)C)cc3)cc12
InChIInChI=1S/C26H24N4O3S/c1-17-25(18(2)33-28-17)24-16-30(34(31,32)22-8-6-5-7-9-22)26-23(24)14-20(15-27-26)19-10-12-21(13-11-19)29(3)4/h5-16H,1-4H3
InChIKeyICTBWGBOADBQIU-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.28
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline

4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline (PubChem CID 59812074) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
PubChem CID59812074
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
SMILESCc1noc(C)c1-c1cn(S(=O)(=O)c2ccccc2)c2ncc(-c3ccc(N(C)C)cc3)cc12
InChIInChI=1S/C26H24N4O3S/c1-17-25(18(2)33-28-17)24-16-30(34(31,32)22-8-6-5-7-9-22)26-23(24)14-20(15-27-26)19-10-12-21(13-11-19)29(3)4/h5-16H,1-4H3
InChIKeyICTBWGBOADBQIU-UHFFFAOYSA-N
XLogP5.28
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline (CID 59812074) is 4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline is Cc1noc(C)c1-c1cn(S(=O)(=O)c2ccccc2)c2ncc(-c3ccc(N(C)C)cc3)cc12.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The InChIKey is ICTBWGBOADBQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-25(18(2)33-28-17)24-16-30(34(31,32)22-8-6-5-7-9-22)26-23(24)14-20(15-27-26)19-10-12-21(13-11-19)29(3)4/h5-16H,1-4H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline has a molecular weight of 472.57 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 59812074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).