4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde

C26H20N4O3S — CID 142693986

IUPAC4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3c(-c4cccc(N)c4)c(-c4cccnc4)cnc32)cc1
InChIInChI=1S/C26H20N4O3S/c1-17-7-9-22(10-8-17)34(32,33)30-15-20(16-31)25-24(18-4-2-6-21(27)12-18)23(14-29-26(25)30)19-5-3-11-28-13-19/h2-16H,27H2,1H3
InChIKeyMXUZFQBTJMCNMF-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.71
Rot. Bonds5

About 4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde

4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 142693986) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID142693986
Molecular FormulaC26H20N4O3S
Molecular Weight468.54 g/mol
Exact Mass468.13
IUPAC Name4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3c(-c4cccc(N)c4)c(-c4cccnc4)cnc32)cc1
InChIInChI=1S/C26H20N4O3S/c1-17-7-9-22(10-8-17)34(32,33)30-15-20(16-31)25-24(18-4-2-6-21(27)12-18)23(14-29-26(25)30)19-5-3-11-28-13-19/h2-16H,27H2,1H3
InChIKeyMXUZFQBTJMCNMF-UHFFFAOYSA-N
XLogP4.71
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 142693986) is 4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(C=O)c3c(-c4cccc(N)c4)c(-c4cccnc4)cnc32)cc1.
What is the InChIKey of 4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is MXUZFQBTJMCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-17-7-9-22(10-8-17)34(32,33)30-15-20(16-31)25-24(18-4-2-6-21(27)12-18)23(14-29-26(25)30)19-5-3-11-28-13-19/h2-16H,27H2,1H3.
What are the key properties of 4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 468.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 142693986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).