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

C29H26N4O4S — CID 22477300

IUPAC4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc2c(c1)c(-c1cc3c(-c4c(C)noc4C)ccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C
InChIInChI=1S/C29H26N4O4S/c1-17-6-9-21(10-7-17)38(34,35)33-27(25-16-32(4)26-11-8-20(36-5)14-23(25)26)15-24-22(12-13-30-29(24)33)28-18(2)31-37-19(28)3/h6-16H,1-5H3
InChIKeyFKJHUONFOWJTPO-UHFFFAOYSA-N
MW526.62 g/mol
LogP6.02
Rot. Bonds5

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

4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 22477300) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-[2-(5-methoxy-1-methylindol-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-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID22477300
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC Name4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc2c(c1)c(-c1cc3c(-c4c(C)noc4C)ccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C
InChIInChI=1S/C29H26N4O4S/c1-17-6-9-21(10-7-17)38(34,35)33-27(25-16-32(4)26-11-8-20(36-5)14-23(25)26)15-24-22(12-13-30-29(24)33)28-18(2)31-37-19(28)3/h6-16H,1-5H3
InChIKeyFKJHUONFOWJTPO-UHFFFAOYSA-N
XLogP6.02
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methoxy-1-methylindol-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-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole (CID 22477300) is 4-[2-(5-methoxy-1-methylindol-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-1-methylindol-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-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole is COc1ccc2c(c1)c(-c1cc3c(-c4c(C)noc4C)ccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C.
What is the InChIKey of 4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is FKJHUONFOWJTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-17-6-9-21(10-7-17)38(34,35)33-27(25-16-32(4)26-11-8-20(36-5)14-23(25)26)15-24-22(12-13-30-29(24)33)28-18(2)31-37-19(28)3/h6-16H,1-5H3.
What are the key properties of 4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 526.62 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 22477300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).