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

C15H21BN2O3 — CID 56973268

IUPAC5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine
SMILESCOc1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C)c2cn1
InChIInChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)11-9-18(5)12-8-17-13(19-6)7-10(11)12/h7-9H,1-6H3
InChIKeyKHQPNTUINXYCKH-UHFFFAOYSA-N
MW288.16 g/mol
LogP1.88
Rot. Bonds2

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

5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine (PubChem CID 56973268) has the molecular formula C15H21BN2O3 and a molecular weight of 288.16 g/mol. Its IUPAC name is 5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine
PubChem CID56973268
Molecular FormulaC15H21BN2O3
Molecular Weight288.16 g/mol
Exact Mass288.16
IUPAC Name5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine
SMILESCOc1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C)c2cn1
InChIInChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)11-9-18(5)12-8-17-13(19-6)7-10(11)12/h7-9H,1-6H3
InChIKeyKHQPNTUINXYCKH-UHFFFAOYSA-N
XLogP1.88
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine?
The IUPAC name of 5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine (CID 56973268) is 5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine is COc1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C)c2cn1.
What is the InChIKey of 5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine?
The InChIKey is KHQPNTUINXYCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)11-9-18(5)12-8-17-13(19-6)7-10(11)12/h7-9H,1-6H3.
What are the key properties of 5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine?
5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine has a molecular weight of 288.16 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 56973268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).