4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C26H22Cl2FN3O4S — CID 67147421

About 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 67147421) has the molecular formula C26H22Cl2FN3O4S and a molecular weight of 562.45 g/mol. Its IUPAC name is 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• PubChem CID: 67147421
• Molecular Formula: C26H22Cl2FN3O4S
• Molecular Weight: 562.45 g/mol
• Exact Mass: 561.07
• IUPAC Name: 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• SMILES: COc1cc2c(-c3cc4c(Cl)c(F)cnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCl)c2cc1OC
• InChI: InChI=1S/C26H22Cl2FN3O4S/c1-15-4-6-16(7-5-15)37(33,34)32-22(10-18-25(28)20(29)13-30-26(18)32)19-14-31(9-8-27)21-12-24(36-3)23(35-2)11-17(19)21/h4-7,10-14H,8-9H2,1-3H3
• InChIKey: ZCANKRCLHGOHDQ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 75.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The IUPAC name of 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 67147421) is 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

What is the SMILES notation for 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The canonical SMILES for 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1cc2c(-c3cc4c(Cl)c(F)cnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCl)c2cc1OC.

What is the InChIKey of 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The InChIKey is ZCANKRCLHGOHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O4S/c1-15-4-6-16(7-5-15)37(33,34)32-22(10-18-25(28)20(29)13-30-26(18)32)19-14-31(9-8-27)21-12-24(36-3)23(35-2)11-17(19)21/h4-7,10-14H,8-9H2,1-3H3.

What are the key properties of 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 562.45 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[1-(2-chloroethyl)-5,6-dimethoxyindol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67147421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).