[1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C30H22N4O7S2 — CID 86760497

IUPAC[1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCS(=O)(=O)c1ccc(-n2cc(C(=O)OC(=O)c3cn(-c4ccc(S(C)(=O)=O)cc4)c4ncccc34)c3cccnc32)cc1
InChIInChI=1S/C30H22N4O7S2/c1-42(37,38)21-11-7-19(8-12-21)33-17-25(23-5-3-15-31-27(23)33)29(35)41-30(36)26-18-34(28-24(26)6-4-16-32-28)20-9-13-22(14-10-20)43(2,39)40/h3-18H,1-2H3
InChIKeyKPPMERUWZWJVBH-UHFFFAOYSA-N
MW614.66 g/mol
LogP4.17
Rot. Bonds6

About [1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate

[1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 86760497) has the molecular formula C30H22N4O7S2 and a molecular weight of 614.66 g/mol. Its IUPAC name is [1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID86760497
Molecular FormulaC30H22N4O7S2
Molecular Weight614.66 g/mol
Exact Mass614.09
IUPAC Name[1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCS(=O)(=O)c1ccc(-n2cc(C(=O)OC(=O)c3cn(-c4ccc(S(C)(=O)=O)cc4)c4ncccc34)c3cccnc32)cc1
InChIInChI=1S/C30H22N4O7S2/c1-42(37,38)21-11-7-19(8-12-21)33-17-25(23-5-3-15-31-27(23)33)29(35)41-30(36)26-18-34(28-24(26)6-4-16-32-28)20-9-13-22(14-10-20)43(2,39)40/h3-18H,1-2H3
InChIKeyKPPMERUWZWJVBH-UHFFFAOYSA-N
XLogP4.17
TPSA147.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of [1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 86760497) is [1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for [1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for [1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate is CS(=O)(=O)c1ccc(-n2cc(C(=O)OC(=O)c3cn(-c4ccc(S(C)(=O)=O)cc4)c4ncccc34)c3cccnc32)cc1.
What is the InChIKey of [1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is KPPMERUWZWJVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O7S2/c1-42(37,38)21-11-7-19(8-12-21)33-17-25(23-5-3-15-31-27(23)33)29(35)41-30(36)26-18-34(28-24(26)6-4-16-32-28)20-9-13-22(14-10-20)43(2,39)40/h3-18H,1-2H3.
What are the key properties of [1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
[1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 614.66 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 86760497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).