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

C16H12BrN3O3 — CID 46866422

IUPACmethyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1
InChIInChI=1S/C16H12BrN3O3/c1-23-16(22)13-7-9-6-10(8-18-14(9)20-13)19-15(21)11-4-2-3-5-12(11)17/h2-8H,1H3,(H,18,20)(H,19,21)
InChIKeyOEYPDGZCSFPTBF-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.36
Rot. Bonds3

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

methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 46866422) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID46866422
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Namemethyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1
InChIInChI=1S/C16H12BrN3O3/c1-23-16(22)13-7-9-6-10(8-18-14(9)20-13)19-15(21)11-4-2-3-5-12(11)17/h2-8H,1H3,(H,18,20)(H,19,21)
InChIKeyOEYPDGZCSFPTBF-UHFFFAOYSA-N
XLogP3.36
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 46866422) is methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1.
What is the InChIKey of methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is OEYPDGZCSFPTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c1-23-16(22)13-7-9-6-10(8-18-14(9)20-13)19-15(21)11-4-2-3-5-12(11)17/h2-8H,1H3,(H,18,20)(H,19,21).
What are the key properties of methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 374.19 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 46866422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).