3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C16H22BN3O2 — CID 170807302

IUPAC3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2ccnc3[nH]ccc23)CN)OC1(C)C
InChIInChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)12(10-18)9-11-5-7-19-14-13(11)6-8-20-14/h5-9H,10,18H2,1-4H3,(H,19,20)
InChIKeyJAJGHSFHVVHABM-UHFFFAOYSA-N
MW299.18 g/mol
LogP2.54
Rot. Bonds3

About 3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170807302) has the molecular formula C16H22BN3O2 and a molecular weight of 299.18 g/mol. Its IUPAC name is 3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170807302
Molecular FormulaC16H22BN3O2
Molecular Weight299.18 g/mol
Exact Mass299.18
IUPAC Name3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2ccnc3[nH]ccc23)CN)OC1(C)C
InChIInChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)12(10-18)9-11-5-7-19-14-13(11)6-8-20-14/h5-9H,10,18H2,1-4H3,(H,19,20)
InChIKeyJAJGHSFHVVHABM-UHFFFAOYSA-N
XLogP2.54
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804044
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170807303
3-(2-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805818
3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805815
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine
CID 170806700
3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805730
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine
CID 170806124
3-(1H-indol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801602
3-(1H-indol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803231
3-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806497
3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806692

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170807302) is 3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CC1(C)OB(C(=Cc2ccnc3[nH]ccc23)CN)OC1(C)C.
What is the InChIKey of 3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is JAJGHSFHVVHABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)12(10-18)9-11-5-7-19-14-13(11)6-8-20-14/h5-9H,10,18H2,1-4H3,(H,19,20).
What are the key properties of 3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 299.18 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170807302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).