methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C36H39FN2O6S — CID 67228687

About methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67228687) has the molecular formula C36H39FN2O6S and a molecular weight of 646.78 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 67228687
• Molecular Formula: C36H39FN2O6S
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.25
• IUPAC Name: methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1cnc2c(c1)cc(C(=CC1CCCC1)c1ccc(C(C)(C)OC3CCCCO3)c(F)c1)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H39FN2O6S/c1-36(2,45-33-15-9-10-18-44-33)30-17-16-25(21-31(30)37)29(19-24-11-7-8-12-24)32-22-26-20-27(35(40)43-3)23-38-34(26)39(32)46(41,42)28-13-5-4-6-14-28/h4-6,13-14,16-17,19-24,33H,7-12,15,18H2,1-3H3
• InChIKey: NAIQSKKZDKKPDW-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 96.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67228687) is methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(c1)cc(C(=CC1CCCC1)c1ccc(C(C)(C)OC3CCCCO3)c(F)c1)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is NAIQSKKZDKKPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN2O6S/c1-36(2,45-33-15-9-10-18-44-33)30-17-16-25(21-31(30)37)29(19-24-11-7-8-12-24)32-22-26-20-27(35(40)43-3)23-38-34(26)39(32)46(41,42)28-13-5-4-6-14-28/h4-6,13-14,16-17,19-24,33H,7-12,15,18H2,1-3H3.

What are the key properties of methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 646.78 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67228687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).