5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde

C53H50N8O5S — CID 157383997

About 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde

5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde (PubChem CID 157383997) has the molecular formula C53H50N8O5S and a molecular weight of 911.10 g/mol. Its IUPAC name is 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde
• PubChem CID: 157383997
• Molecular Formula: C53H50N8O5S
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.36
• IUPAC Name: 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde
• SMILES: CCN1CCN(Cc2cncc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)c2)CC1.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cncc(C=O)c3)cc12
• InChI: InChI=1S/C27H21N3O4S.C26H29N5O/c1-18-7-9-22(10-8-18)35(32,33)30-16-25(23-5-3-4-6-26(23)34-2)24-12-21(15-29-27(24)30)20-11-19(17-31)13-28-14-20;1-3-30-8-10-31(11-9-30)18-19-12-20(15-27-14-19)21-13-23-24(17-29-26(23)28-16-21)22-6-4-5-7-25(22)32-2/h3-17H,1-2H3;4-7,12-17H,3,8-11,18H2,1-2H3,(H,28,29)
• InChIKey: BLFDZOPLOUNKIN-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 148.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.10
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde?

The IUPAC name of 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde (CID 157383997) is 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde.

What is the SMILES notation for 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde?

The canonical SMILES for 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde is CCN1CCN(Cc2cncc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)c2)CC1.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cncc(C=O)c3)cc12.

What is the InChIKey of 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde?

The InChIKey is BLFDZOPLOUNKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S.C26H29N5O/c1-18-7-9-22(10-8-18)35(32,33)30-16-25(23-5-3-4-6-26(23)34-2)24-12-21(15-29-27(24)30)20-11-19(17-31)13-28-14-20;1-3-30-8-10-31(11-9-30)18-19-12-20(15-27-14-19)21-13-23-24(17-29-26(23)28-16-21)22-6-4-5-7-25(22)32-2/h3-17H,1-2H3;4-7,12-17H,3,8-11,18H2,1-2H3,(H,28,29).

What are the key properties of 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde?

5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde has a molecular weight of 911.10 g/mol, XLogP of 9.57, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 157383997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).