1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C21H25BN2O3 — CID 162679039

IUPAC1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(Cn2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1
InChIInChI=1S/C21H25BN2O3/c1-20(2)21(3,4)27-22(26-20)18-10-12-23-19-17(18)11-13-24(19)14-15-6-8-16(25-5)9-7-15/h6-13H,14H2,1-5H3
InChIKeySAIHBQTUBVDJOO-UHFFFAOYSA-N
MW364.25 g/mol
LogP3.39
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 162679039) has the molecular formula C21H25BN2O3 and a molecular weight of 364.25 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID162679039
Molecular FormulaC21H25BN2O3
Molecular Weight364.25 g/mol
Exact Mass364.20
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(Cn2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1
InChIInChI=1S/C21H25BN2O3/c1-20(2)21(3,4)27-22(26-20)18-10-12-23-19-17(18)11-13-24(19)14-15-6-8-16(25-5)9-7-15/h6-13H,14H2,1-5H3
InChIKeySAIHBQTUBVDJOO-UHFFFAOYSA-N
XLogP3.39
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyrazine
CID 91800853
4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
CID 144859747
N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 53217154
3-[[1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylic acid
CID 66759782
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 42614613
4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]quinoline
CID 50981223
2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 135349861
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 171096178
2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine
CID 67283188
2-chloro-7-[(4-methoxyphenyl)methyl]-N-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118515683
1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-5-carbonyl chloride
CID 165343915

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 162679039) is 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is COc1ccc(Cn2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is SAIHBQTUBVDJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O3/c1-20(2)21(3,4)27-22(26-20)18-10-12-23-19-17(18)11-13-24(19)14-15-6-8-16(25-5)9-7-15/h6-13H,14H2,1-5H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 364.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162679039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).