[3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate

C17H15BrN2O3 — CID 67570650

IUPAC[3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)C2CNc3ncc(Br)cc32)c1C
InChIInChI=1S/C17H15BrN2O3/c1-9-12(4-3-5-15(9)23-10(2)21)16(22)14-8-20-17-13(14)6-11(18)7-19-17/h3-7,14H,8H2,1-2H3,(H,19,20)
InChIKeyIUBZWJHYGKDVAY-UHFFFAOYSA-N
MW375.22 g/mol
LogP3.47
Rot. Bonds3

About [3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate

[3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate (PubChem CID 67570650) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is [3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate.

Molecular Properties

Compound Name[3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate
PubChem CID67570650
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name[3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)C2CNc3ncc(Br)cc32)c1C
InChIInChI=1S/C17H15BrN2O3/c1-9-12(4-3-5-15(9)23-10(2)21)16(22)14-8-20-17-13(14)6-11(18)7-19-17/h3-7,14H,8H2,1-2H3,(H,19,20)
InChIKeyIUBZWJHYGKDVAY-UHFFFAOYSA-N
XLogP3.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate?
The IUPAC name of [3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate (CID 67570650) is [3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate.
What is the SMILES notation for [3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate?
The canonical SMILES for [3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)C2CNc3ncc(Br)cc32)c1C.
What is the InChIKey of [3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate?
The InChIKey is IUBZWJHYGKDVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c1-9-12(4-3-5-15(9)23-10(2)21)16(22)14-8-20-17-13(14)6-11(18)7-19-17/h3-7,14H,8H2,1-2H3,(H,19,20).
What are the key properties of [3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate?
[3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate has a molecular weight of 375.22 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-methylphenyl] acetate is sourced from PubChem (CID 67570650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).