4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole

C28H24N4O4S — CID 22477203

IUPAC4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc2[nH]cc(-c3cc4c(-c5c(C)noc5C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C28H24N4O4S/c1-16-5-8-20(9-6-16)37(33,34)32-26(24-15-30-25-10-7-19(35-4)13-22(24)25)14-23-21(11-12-29-28(23)32)27-17(2)31-36-18(27)3/h5-15,30H,1-4H3
InChIKeyLXOIWJAQWBJLLV-UHFFFAOYSA-N
MW512.59 g/mol
LogP6.01
Rot. Bonds5

About 4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole

4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 22477203) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID22477203
Molecular FormulaC28H24N4O4S
Molecular Weight512.59 g/mol
Exact Mass512.15
IUPAC Name4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc2[nH]cc(-c3cc4c(-c5c(C)noc5C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C28H24N4O4S/c1-16-5-8-20(9-6-16)37(33,34)32-26(24-15-30-25-10-7-19(35-4)13-22(24)25)14-23-21(11-12-29-28(23)32)27-17(2)31-36-18(27)3/h5-15,30H,1-4H3
InChIKeyLXOIWJAQWBJLLV-UHFFFAOYSA-N
XLogP6.01
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole (CID 22477203) is 4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole is COc1ccc2[nH]cc(-c3cc4c(-c5c(C)noc5C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of 4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is LXOIWJAQWBJLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-16-5-8-20(9-6-16)37(33,34)32-26(24-15-30-25-10-7-19(35-4)13-22(24)25)14-23-21(11-12-29-28(23)32)27-17(2)31-36-18(27)3/h5-15,30H,1-4H3.
What are the key properties of 4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 512.59 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 22477203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).