2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C28H28ClN3O5S — CID 67147647

About 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 67147647) has the molecular formula C28H28ClN3O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• PubChem CID: 67147647
• Molecular Formula: C28H28ClN3O5S
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.14
• IUPAC Name: 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• SMILES: COc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(C)c2cc1OCCOCCCl
• InChI: InChI=1S/C28H28ClN3O5S/c1-19-6-8-21(9-7-19)38(33,34)32-25(15-20-5-4-11-30-28(20)32)23-18-31(2)24-17-27(26(35-3)16-22(23)24)37-14-13-36-12-10-29/h4-9,11,15-18H,10,12-14H2,1-3H3
• InChIKey: IBJSDZQADQQJDC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 84.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The IUPAC name of 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 67147647) is 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

What is the SMILES notation for 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The canonical SMILES for 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(C)c2cc1OCCOCCCl.

What is the InChIKey of 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The InChIKey is IBJSDZQADQQJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c1-19-6-8-21(9-7-19)38(33,34)32-25(15-20-5-4-11-30-28(20)32)23-18-31(2)24-17-27(26(35-3)16-22(23)24)37-14-13-36-12-10-29/h4-9,11,15-18H,10,12-14H2,1-3H3.

What are the key properties of 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 554.07 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67147647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).