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

C17H26BN3O2 — CID 170814617

IUPAC3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1cnc2c(c1)CCN2)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BN3O2/c1-16(2)17(3,4)23-18(22-16)14(11-19-5)9-12-8-13-6-7-20-15(13)21-10-12/h8-10,19H,6-7,11H2,1-5H3,(H,20,21)
InChIKeyAXHAMAGWGDDECP-UHFFFAOYSA-N
MW315.23 g/mol
LogP2.28
Rot. Bonds4

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

3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170814617) has the molecular formula C17H26BN3O2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170814617
Molecular FormulaC17H26BN3O2
Molecular Weight315.23 g/mol
Exact Mass315.21
IUPAC Name3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1cnc2c(c1)CCN2)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BN3O2/c1-16(2)17(3,4)23-18(22-16)14(11-19-5)9-12-8-13-6-7-20-15(13)21-10-12/h8-10,19H,6-7,11H2,1-5H3,(H,20,21)
InChIKeyAXHAMAGWGDDECP-UHFFFAOYSA-N
XLogP2.28
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine with MolForge

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Related Compounds

benzyl N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812988
3-(6-chloro-5-fluoro-3-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814220
N-methyl-3-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813876
2-methoxy-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-3-amine
CID 170814465
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-2-amine
CID 170813926
3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814464
3-(6-methoxy-3-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814249
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-amine
CID 170814308
N-methyl-3-(5-methylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813866
3-(5-bromopyrazin-2-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815372
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170813970

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-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-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170814617) is 3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-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-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-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-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CNCC(=Cc1cnc2c(c1)CCN2)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is AXHAMAGWGDDECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BN3O2/c1-16(2)17(3,4)23-18(22-16)14(11-19-5)9-12-8-13-6-7-20-15(13)21-10-12/h8-10,19H,6-7,11H2,1-5H3,(H,20,21).
What are the key properties of 3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-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 315.23 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-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 170814617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).