2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine

C23H34B2N2O4 — CID 146717148

IUPAC2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1cc2cccnc2[nH]1
InChIInChI=1S/C23H34B2N2O4/c1-10-16(24-28-20(2,3)21(4,5)29-24)18(25-30-22(6,7)23(8,9)31-25)17-14-15-12-11-13-26-19(15)27-17/h11-14H,10H2,1-9H3,(H,26,27)/b18-16-
InChIKeyRDZWWOTVSAHDPT-VLGSPTGOSA-N
MW424.16 g/mol
LogP4.99
Rot. Bonds4

About 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine

2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146717148) has the molecular formula C23H34B2N2O4 and a molecular weight of 424.16 g/mol. Its IUPAC name is 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID146717148
Molecular FormulaC23H34B2N2O4
Molecular Weight424.16 g/mol
Exact Mass424.27
IUPAC Name2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1cc2cccnc2[nH]1
InChIInChI=1S/C23H34B2N2O4/c1-10-16(24-28-20(2,3)21(4,5)29-24)18(25-30-22(6,7)23(8,9)31-25)17-14-15-12-11-13-26-19(15)27-17/h11-14H,10H2,1-9H3,(H,26,27)/b18-16-
InChIKeyRDZWWOTVSAHDPT-VLGSPTGOSA-N
XLogP4.99
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.16
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine (CID 146717148) is 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine is CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1cc2cccnc2[nH]1.
What is the InChIKey of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RDZWWOTVSAHDPT-VLGSPTGOSA-N. The full InChI is InChI=1S/C23H34B2N2O4/c1-10-16(24-28-20(2,3)21(4,5)29-24)18(25-30-22(6,7)23(8,9)31-25)17-14-15-12-11-13-26-19(15)27-17/h11-14H,10H2,1-9H3,(H,26,27)/b18-16-.
What are the key properties of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 424.16 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146717148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).