[2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

C16H12BrN3O3 — CID 167760334

IUPAC[2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESNC(=O)C(OC(=O)c1ccnc2[nH]ccc12)c1cccc(Br)c1
InChIInChI=1S/C16H12BrN3O3/c17-10-3-1-2-9(8-10)13(14(18)21)23-16(22)12-5-7-20-15-11(12)4-6-19-15/h1-8,13H,(H2,18,21)(H,19,20)
InChIKeyVWJCYLXSSGVLPJ-UHFFFAOYSA-N
MW374.19 g/mol
LogP2.71
Rot. Bonds4

About [2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

[2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 167760334) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is [2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID167760334
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name[2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESNC(=O)C(OC(=O)c1ccnc2[nH]ccc12)c1cccc(Br)c1
InChIInChI=1S/C16H12BrN3O3/c17-10-3-1-2-9(8-10)13(14(18)21)23-16(22)12-5-7-20-15-11(12)4-6-19-15/h1-8,13H,(H2,18,21)(H,19,20)
InChIKeyVWJCYLXSSGVLPJ-UHFFFAOYSA-N
XLogP2.71
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of [2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (CID 167760334) is [2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for [2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is NC(=O)C(OC(=O)c1ccnc2[nH]ccc12)c1cccc(Br)c1.
What is the InChIKey of [2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is VWJCYLXSSGVLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c17-10-3-1-2-9(8-10)13(14(18)21)23-16(22)12-5-7-20-15-11(12)4-6-19-15/h1-8,13H,(H2,18,21)(H,19,20).
What are the key properties of [2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
[2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 374.19 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-(3-bromophenyl)-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 167760334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).