tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate

C21H24BN3O5 — CID 70668998

IUPACtert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate
SMILESC=C1OB(c2ccc3c(c2)cc(-c2nc(C)no2)n3C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C21H24BN3O5/c1-12-21(6,7)30-22(28-12)15-8-9-16-14(10-15)11-17(18-23-13(2)24-29-18)25(16)19(26)27-20(3,4)5/h8-11H,1H2,2-7H3
InChIKeyHULKPXAWOZSQTH-UHFFFAOYSA-N
MW409.25 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate

tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate (PubChem CID 70668998) has the molecular formula C21H24BN3O5 and a molecular weight of 409.25 g/mol. Its IUPAC name is tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate
PubChem CID70668998
Molecular FormulaC21H24BN3O5
Molecular Weight409.25 g/mol
Exact Mass409.18
IUPAC Nametert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate
SMILESC=C1OB(c2ccc3c(c2)cc(-c2nc(C)no2)n3C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C21H24BN3O5/c1-12-21(6,7)30-22(28-12)15-8-9-16-14(10-15)11-17(18-23-13(2)24-29-18)25(16)19(26)27-20(3,4)5/h8-11H,1H2,2-7H3
InChIKeyHULKPXAWOZSQTH-UHFFFAOYSA-N
XLogP3.82
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 53.82
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-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate (CID 70668998) is tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate is C=C1OB(c2ccc3c(c2)cc(-c2nc(C)no2)n3C(=O)OC(C)(C)C)OC1(C)C.
What is the InChIKey of tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate?
The InChIKey is HULKPXAWOZSQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN3O5/c1-12-21(6,7)30-22(28-12)15-8-9-16-14(10-15)11-17(18-23-13(2)24-29-18)25(16)19(26)27-20(3,4)5/h8-11H,1H2,2-7H3.
What are the key properties of tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate?
tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate has a molecular weight of 409.25 g/mol, XLogP of 3.82, 2 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-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate is sourced from PubChem (CID 70668998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).