2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine

C28H22N4O3S — CID 22477393

IUPAC2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc2[nH]cc(-c3cc4c(-c5cccnc5)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C28H22N4O3S/c1-18-5-8-21(9-6-18)36(33,34)32-27(25-17-31-26-10-7-20(35-2)14-23(25)26)15-24-22(11-13-30-28(24)32)19-4-3-12-29-16-19/h3-17,31H,1-2H3
InChIKeyHIAIAXLVQQWPNW-UHFFFAOYSA-N
MW494.58 g/mol
LogP5.80
Rot. Bonds5

About 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine

2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 22477393) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine
PubChem CID22477393
Molecular FormulaC28H22N4O3S
Molecular Weight494.58 g/mol
Exact Mass494.14
IUPAC Name2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc2[nH]cc(-c3cc4c(-c5cccnc5)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C28H22N4O3S/c1-18-5-8-21(9-6-18)36(33,34)32-27(25-17-31-26-10-7-20(35-2)14-23(25)26)15-24-22(11-13-30-28(24)32)19-4-3-12-29-16-19/h3-17,31H,1-2H3
InChIKeyHIAIAXLVQQWPNW-UHFFFAOYSA-N
XLogP5.80
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine (CID 22477393) is 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine is COc1ccc2[nH]cc(-c3cc4c(-c5cccnc5)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is HIAIAXLVQQWPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3S/c1-18-5-8-21(9-6-18)36(33,34)32-27(25-17-31-26-10-7-20(35-2)14-23(25)26)15-24-22(11-13-30-28(24)32)19-4-3-12-29-16-19/h3-17,31H,1-2H3.
What are the key properties of 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine?
2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 494.58 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 22477393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).