methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C17H14BrN3O3 — CID 70866038

IUPACmethyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)Cc3ccccc3Br)cnc2[nH]1
InChIInChI=1S/C17H14BrN3O3/c1-24-17(23)14-7-11-6-12(9-19-16(11)21-14)20-15(22)8-10-4-2-3-5-13(10)18/h2-7,9H,8H2,1H3,(H,19,21)(H,20,22)
InChIKeyCODCQTMXAPPTGL-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.29
Rot. Bonds4

About methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 70866038) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID70866038
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Namemethyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)Cc3ccccc3Br)cnc2[nH]1
InChIInChI=1S/C17H14BrN3O3/c1-24-17(23)14-7-11-6-12(9-19-16(11)21-14)20-15(22)8-10-4-2-3-5-13(10)18/h2-7,9H,8H2,1H3,(H,19,21)(H,20,22)
InChIKeyCODCQTMXAPPTGL-UHFFFAOYSA-N
XLogP3.29
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 70866038) is methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NC(=O)Cc3ccccc3Br)cnc2[nH]1.
What is the InChIKey of methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is CODCQTMXAPPTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-24-17(23)14-7-11-6-12(9-19-16(11)21-14)20-15(22)8-10-4-2-3-5-13(10)18/h2-7,9H,8H2,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 388.22 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 70866038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).