tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

C29H34BN3O6S — CID 89218056

IUPACtert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=C1OB(c2ccnc3c2cc(C2=CN(C(=O)OC(C)(C)C)CCC2)n3S(=O)(=O)c2ccc(C)cc2)OC1(C)C
InChIInChI=1S/C29H34BN3O6S/c1-19-10-12-22(13-11-19)40(35,36)33-25(21-9-8-16-32(18-21)27(34)37-28(3,4)5)17-23-24(14-15-31-26(23)33)30-38-20(2)29(6,7)39-30/h10-15,17-18H,2,8-9,16H2,1,3-7H3
InChIKeyRXOKAEWIOISZPF-UHFFFAOYSA-N
MW563.49 g/mol
LogP4.99
Rot. Bonds4

About tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 89218056) has the molecular formula C29H34BN3O6S and a molecular weight of 563.49 g/mol. Its IUPAC name is tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID89218056
Molecular FormulaC29H34BN3O6S
Molecular Weight563.49 g/mol
Exact Mass563.23
IUPAC Nametert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=C1OB(c2ccnc3c2cc(C2=CN(C(=O)OC(C)(C)C)CCC2)n3S(=O)(=O)c2ccc(C)cc2)OC1(C)C
InChIInChI=1S/C29H34BN3O6S/c1-19-10-12-22(13-11-19)40(35,36)33-25(21-9-8-16-32(18-21)27(34)37-28(3,4)5)17-23-24(14-15-31-26(23)33)30-38-20(2)29(6,7)39-30/h10-15,17-18H,2,8-9,16H2,1,3-7H3
InChIKeyRXOKAEWIOISZPF-UHFFFAOYSA-N
XLogP4.99
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 89218056) is tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is C=C1OB(c2ccnc3c2cc(C2=CN(C(=O)OC(C)(C)C)CCC2)n3S(=O)(=O)c2ccc(C)cc2)OC1(C)C.
What is the InChIKey of tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RXOKAEWIOISZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BN3O6S/c1-19-10-12-22(13-11-19)40(35,36)33-25(21-9-8-16-32(18-21)27(34)37-28(3,4)5)17-23-24(14-15-31-26(23)33)30-38-20(2)29(6,7)39-30/h10-15,17-18H,2,8-9,16H2,1,3-7H3.
What are the key properties of tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 563.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 89218056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).