5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid

C46H41Br2N13O2P4 — CID 159280457

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid

5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 159280457) has the molecular formula C46H41Br2N13O2P4 and a molecular weight of 1091.63 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 159280457
• Molecular Formula: C46H41Br2N13O2P4
• Molecular Weight: 1091.63 g/mol
• Exact Mass: 1089.08
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: Brc1cnc2[nH]ccc2c1.Cc1cnc2[nH]ccc2c1.Cc1cnc2c(ccn2P)c1.O=C(O)c1cnc2c(ccn2P)c1.Pn1ccc2cc(Br)cnc21.[C-]#[N+]c1cnc2c(ccn2P)c1
• InChI: InChI=1S/C8H6N3P.C8H7N2O2P.C8H9N2P.C8H8N2.C7H6BrN2P.C7H5BrN2/c1-9-7-4-6-2-3-11(12)8(6)10-5-7;11-8(12)6-3-5-1-2-10(13)7(5)9-4-6;1-6-4-7-2-3-10(11)8(7)9-5-6;1-6-4-7-2-3-9-8(7)10-5-6;8-6-3-5-1-2-10(11)7(5)9-4-6;8-6-3-5-1-2-9-7(5)10-4-6/h2-5H,12H2;1-4H,13H2,(H,11,12);2-5H,11H2,1H3;2-5H,1H3,(H,9,10);1-4H,11H2;1-4H,(H,9,10)
• InChIKey: KYVQYGFPKZCEIV-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 170.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.63
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 159280457) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid is Brc1cnc2[nH]ccc2c1.Cc1cnc2[nH]ccc2c1.Cc1cnc2c(ccn2P)c1.O=C(O)c1cnc2c(ccn2P)c1.Pn1ccc2cc(Br)cnc21.[C-]#[N+]c1cnc2c(ccn2P)c1.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is KYVQYGFPKZCEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N3P.C8H7N2O2P.C8H9N2P.C8H8N2.C7H6BrN2P.C7H5BrN2/c1-9-7-4-6-2-3-11(12)8(6)10-5-7;11-8(12)6-3-5-1-2-10(13)7(5)9-4-6;1-6-4-7-2-3-10(11)8(7)9-5-6;1-6-4-7-2-3-9-8(7)10-5-6;8-6-3-5-1-2-10(11)7(5)9-4-6;8-6-3-5-1-2-9-7(5)10-4-6/h2-5H,12H2;1-4H,13H2,(H,11,12);2-5H,11H2,1H3;2-5H,1H3,(H,9,10);1-4H,11H2;1-4H,(H,9,10).

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid?

5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 1091.63 g/mol, XLogP of 12.21, 1 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 159280457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).