N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium

C33H31FN3O5ReS- — CID 168980323

About N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium

N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium (PubChem CID 168980323) has the molecular formula C33H31FN3O5ReS- and a molecular weight of 786.90 g/mol. Its IUPAC name is N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium.

Molecular Properties

• Compound Name: N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium
• PubChem CID: 168980323
• Molecular Formula: C33H31FN3O5ReS-
• Molecular Weight: 786.90 g/mol
• Exact Mass: 787.15
• IUPAC Name: N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium
• SMILES: CCc1[c-]cc(NC(=O)c2cc3c(-c4cc(S(=O)(=O)CC)ccc4Oc4c(C)cc(F)cc4C)cn(C)c(=O)c3[nH]2)cc1.[Re]
• InChI: InChI=1S/C33H31FN3O5S.Re/c1-6-21-8-10-23(11-9-21)35-32(38)28-17-26-27(18-37(5)33(39)30(26)36-28)25-16-24(43(40,41)7-2)12-13-29(25)42-31-19(3)14-22(34)15-20(31)4;/h8,10-18,36H,6-7H2,1-5H3,(H,35,38);/q-1
• InChIKey: LISMMVAKYUFGAW-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.90
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium?

The IUPAC name of N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium (CID 168980323) is N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium.

What is the SMILES notation for N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium?

The canonical SMILES for N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium is CCc1[c-]cc(NC(=O)c2cc3c(-c4cc(S(=O)(=O)CC)ccc4Oc4c(C)cc(F)cc4C)cn(C)c(=O)c3[nH]2)cc1.[Re].

What is the InChIKey of N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium?

The InChIKey is LISMMVAKYUFGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN3O5S.Re/c1-6-21-8-10-23(11-9-21)35-32(38)28-17-26-27(18-37(5)33(39)30(26)36-28)25-16-24(43(40,41)7-2)12-13-29(25)42-31-19(3)14-22(34)15-20(31)4;/h8,10-18,36H,6-7H2,1-5H3,(H,35,38);/q-1;.

What are the key properties of N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium?

N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium has a molecular weight of 786.90 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium is sourced from PubChem (CID 168980323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).