tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate

C26H39BN2O4 — CID 147015714

IUPACtert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCCc1c(B2OC(C)(C)C(C)(C)O2)[nH]c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C26H39BN2O4/c1-9-19-20-16-18(17-12-14-29(15-13-17)23(30)31-24(2,3)4)10-11-21(20)28-22(19)27-32-25(5,6)26(7,8)33-27/h10-11,16-17,28H,9,12-15H2,1-8H3
InChIKeyAUSQARPYLWMTCD-UHFFFAOYSA-N
MW454.42 g/mol
LogP5.14
Rot. Bonds3

About tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate (PubChem CID 147015714) has the molecular formula C26H39BN2O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
PubChem CID147015714
Molecular FormulaC26H39BN2O4
Molecular Weight454.42 g/mol
Exact Mass454.30
IUPAC Nametert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCCc1c(B2OC(C)(C)C(C)(C)O2)[nH]c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C26H39BN2O4/c1-9-19-20-16-18(17-12-14-29(15-13-17)23(30)31-24(2,3)4)10-11-21(20)28-22(19)27-32-25(5,6)26(7,8)33-27/h10-11,16-17,28H,9,12-15H2,1-8H3
InChIKeyAUSQARPYLWMTCD-UHFFFAOYSA-N
XLogP5.14
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate (CID 147015714) is tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate is CCc1c(B2OC(C)(C)C(C)(C)O2)[nH]c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate?
The InChIKey is AUSQARPYLWMTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BN2O4/c1-9-19-20-16-18(17-12-14-29(15-13-17)23(30)31-24(2,3)4)10-11-21(20)28-22(19)27-32-25(5,6)26(7,8)33-27/h10-11,16-17,28H,9,12-15H2,1-8H3.
What are the key properties of tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate has a molecular weight of 454.42 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 147015714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).