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

C28H28N4O4S — CID 22477513

IUPAC4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine
SMILESCOc1ccc2c(c1)c(-c1cc3c(N4CCOCC4)ccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C
InChIInChI=1S/C28H28N4O4S/c1-19-4-7-21(8-5-19)37(33,34)32-27(24-18-30(2)25-9-6-20(35-3)16-22(24)25)17-23-26(10-11-29-28(23)32)31-12-14-36-15-13-31/h4-11,16-18H,12-15H2,1-3H3
InChIKeyFCYQHFZWUANRNW-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.59
Rot. Bonds5

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

4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine (PubChem CID 22477513) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine
PubChem CID22477513
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Name4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine
SMILESCOc1ccc2c(c1)c(-c1cc3c(N4CCOCC4)ccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C
InChIInChI=1S/C28H28N4O4S/c1-19-4-7-21(8-5-19)37(33,34)32-27(24-18-30(2)25-9-6-20(35-3)16-22(24)25)17-23-26(10-11-29-28(23)32)31-12-14-36-15-13-31/h4-11,16-18H,12-15H2,1-3H3
InChIKeyFCYQHFZWUANRNW-UHFFFAOYSA-N
XLogP4.59
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.59
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]morpholine?
The IUPAC name of 4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine (CID 22477513) is 4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine?
The canonical SMILES for 4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine is COc1ccc2c(c1)c(-c1cc3c(N4CCOCC4)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]morpholine?
The InChIKey is FCYQHFZWUANRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-19-4-7-21(8-5-19)37(33,34)32-27(24-18-30(2)25-9-6-20(35-3)16-22(24)25)17-23-26(10-11-29-28(23)32)31-12-14-36-15-13-31/h4-11,16-18H,12-15H2,1-3H3.
What are the key properties of 4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine?
4-[2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine has a molecular weight of 516.62 g/mol, XLogP of 4.59, 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]morpholine is sourced from PubChem (CID 22477513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).