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

C29H21N3O3S — CID 72711440

IUPAC4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(C=O)cc4)cnc32)cc1
InChIInChI=1S/C29H21N3O3S/c1-19-2-9-25(10-3-19)36(34,35)32-17-27(22-8-11-28-23(14-22)12-13-30-28)26-15-24(16-31-29(26)32)21-6-4-20(18-33)5-7-21/h2-18,30H,1H3
InChIKeyANQUZKPKKVNPTD-UHFFFAOYSA-N
MW491.57 g/mol
LogP6.21
Rot. Bonds5

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

4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde (PubChem CID 72711440) has the molecular formula C29H21N3O3S and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
PubChem CID72711440
Molecular FormulaC29H21N3O3S
Molecular Weight491.57 g/mol
Exact Mass491.13
IUPAC Name4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(C=O)cc4)cnc32)cc1
InChIInChI=1S/C29H21N3O3S/c1-19-2-9-25(10-3-19)36(34,35)32-17-27(22-8-11-28-23(14-22)12-13-30-28)26-15-24(16-31-29(26)32)21-6-4-20(18-33)5-7-21/h2-18,30H,1H3
InChIKeyANQUZKPKKVNPTD-UHFFFAOYSA-N
XLogP6.21
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde?
The IUPAC name of 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde (CID 72711440) is 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde?
The canonical SMILES for 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(C=O)cc4)cnc32)cc1.
What is the InChIKey of 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde?
The InChIKey is ANQUZKPKKVNPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O3S/c1-19-2-9-25(10-3-19)36(34,35)32-17-27(22-8-11-28-23(14-22)12-13-30-28)26-15-24(16-31-29(26)32)21-6-4-20(18-33)5-7-21/h2-18,30H,1H3.
What are the key properties of 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde?
4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde has a molecular weight of 491.57 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzaldehyde is sourced from PubChem (CID 72711440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).