4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate

C24H26N2O6S — CID 58028135

IUPAC4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate
SMILESCCOC(=O)/C(=C/c1cn(S(=O)(=O)c2ccccc2)c2ncccc12)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H26N2O6S/c1-5-31-23(28)17(15-21(27)32-24(2,3)4)14-18-16-26(22-20(18)12-9-13-25-22)33(29,30)19-10-7-6-8-11-19/h6-14,16H,5,15H2,1-4H3/b17-14+
InChIKeyUTMZSUJMJMPCPH-SAPNQHFASA-N
MW470.55 g/mol
LogP3.95
Rot. Bonds7

About 4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate

4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate (PubChem CID 58028135) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate
PubChem CID58028135
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate
SMILESCCOC(=O)/C(=C/c1cn(S(=O)(=O)c2ccccc2)c2ncccc12)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H26N2O6S/c1-5-31-23(28)17(15-21(27)32-24(2,3)4)14-18-16-26(22-20(18)12-9-13-25-22)33(29,30)19-10-7-6-8-11-19/h6-14,16H,5,15H2,1-4H3/b17-14+
InChIKeyUTMZSUJMJMPCPH-SAPNQHFASA-N
XLogP3.95
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate (CID 58028135) is 4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate is CCOC(=O)/C(=C/c1cn(S(=O)(=O)c2ccccc2)c2ncccc12)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate?
The InChIKey is UTMZSUJMJMPCPH-SAPNQHFASA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-5-31-23(28)17(15-21(27)32-24(2,3)4)14-18-16-26(22-20(18)12-9-13-25-22)33(29,30)19-10-7-6-8-11-19/h6-14,16H,5,15H2,1-4H3/b17-14+.
What are the key properties of 4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate?
4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate has a molecular weight of 470.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl (2E)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]butanedioate is sourced from PubChem (CID 58028135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).