1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one

C14H9Br3N4O — CID 159450704

IUPAC1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESO=C1Nc2ncc(Br)cc2C1(Br)Br.c1cnc2[nH]ccc2c1
InChIInChI=1S/C7H3Br3N2O.C7H6N2/c8-3-1-4-5(11-2-3)12-6(13)7(4,9)10;1-2-6-3-5-9-7(6)8-4-1/h1-2H,(H,11,12,13);1-5H,(H,8,9)
InChIKeyLTIKACHDGKRVLU-UHFFFAOYSA-N
MW488.97 g/mol
LogP4.30
Rot. Bonds

About 1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one

1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 159450704) has the molecular formula C14H9Br3N4O and a molecular weight of 488.97 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID159450704
Molecular FormulaC14H9Br3N4O
Molecular Weight488.97 g/mol
Exact Mass485.83
IUPAC Name1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESO=C1Nc2ncc(Br)cc2C1(Br)Br.c1cnc2[nH]ccc2c1
InChIInChI=1S/C7H3Br3N2O.C7H6N2/c8-3-1-4-5(11-2-3)12-6(13)7(4,9)10;1-2-6-3-5-9-7(6)8-4-1/h1-2H,(H,11,12,13);1-5H,(H,8,9)
InChIKeyLTIKACHDGKRVLU-UHFFFAOYSA-N
XLogP4.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 141404259
2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 46866425
US11312712, Example 395
CID 122654320
US11312712, Example 394
CID 122654330
N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 58512139
N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]acetamide
CID 118249297
US11312712, Example 393
CID 122654489
US11524968, Example 324
CID 138560660
US11524968, Example 347
CID 138560928
US11524968, Example 382
CID 138561932
US11498919, Example 8
CID 166594377
N-methyl-N-(1-pyridin-4-ylpropyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 126774233

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one (CID 159450704) is 1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one is O=C1Nc2ncc(Br)cc2C1(Br)Br.c1cnc2[nH]ccc2c1.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is LTIKACHDGKRVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br3N2O.C7H6N2/c8-3-1-4-5(11-2-3)12-6(13)7(4,9)10;1-2-6-3-5-9-7(6)8-4-1/h1-2H,(H,11,12,13);1-5H,(H,8,9).
What are the key properties of 1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one?
1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 488.97 g/mol, XLogP of 4.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 159450704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).