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3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C17H24BN3O2 — CID 170814621

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1[nH]nc2ccccc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H24BN3O2/c1-16(2)17(3,4)23-18(22-16)12(11-19-5)10-15-13-8-6-7-9-14(13)20-21-15/h6-10,19H,11H2,1-5H3,(H,20,21)
InChIKeyGXVLSCIAJJQESW-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.80
Rot. Bonds4

About 3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170814621) has the molecular formula C17H24BN3O2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170814621
Molecular FormulaC17H24BN3O2
Molecular Weight313.21 g/mol
Exact Mass313.20
IUPAC Name3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1[nH]nc2ccccc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H24BN3O2/c1-16(2)17(3,4)23-18(22-16)12(11-19-5)10-15-13-8-6-7-9-14(13)20-21-15/h6-10,19H,11H2,1-5H3,(H,20,21)
InChIKeyGXVLSCIAJJQESW-UHFFFAOYSA-N
XLogP2.80
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.80
H-Bond Donors ≤ 52
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 3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170814621) is 3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CNCC(=Cc1[nH]nc2ccccc12)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is GXVLSCIAJJQESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BN3O2/c1-16(2)17(3,4)23-18(22-16)12(11-19-5)10-15-13-8-6-7-9-14(13)20-21-15/h6-10,19H,11H2,1-5H3,(H,20,21).
What are the key properties of 3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 313.21 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170814621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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