1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C33H28N8O5P2 — CID 157058212

IUPAC1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2ncccc12.O=C(O)c1cn(P)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=Cc1cn(P)c2ncccc12
InChIInChI=1S/C9H8N2O.C8H7N2O2P.C8H7N2OP.C8H6N2O/c1-6(12)8-5-11-9-7(8)3-2-4-10-9;11-8(12)6-4-10(13)7-5(6)2-1-3-9-7;11-5-6-4-10(12)8-7(6)2-1-3-9-8;11-5-6-4-10-8-7(6)2-1-3-9-8/h2-5H,1H3,(H,10,11);1-4H,13H2,(H,11,12);1-5H,12H2;1-5H,(H,9,10)
InChIKeyAAZUPNMCJMEUHB-UHFFFAOYSA-N
MW678.59 g/mol
LogP6.00
Rot. Bonds4

About 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 157058212) has the molecular formula C33H28N8O5P2 and a molecular weight of 678.59 g/mol. Its IUPAC name is 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
PubChem CID157058212
Molecular FormulaC33H28N8O5P2
Molecular Weight678.59 g/mol
Exact Mass678.17
IUPAC Name1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2ncccc12.O=C(O)c1cn(P)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=Cc1cn(P)c2ncccc12
InChIInChI=1S/C9H8N2O.C8H7N2O2P.C8H7N2OP.C8H6N2O/c1-6(12)8-5-11-9-7(8)3-2-4-10-9;11-8(12)6-4-10(13)7-5(6)2-1-3-9-7;11-5-6-4-10(12)8-7(6)2-1-3-9-8;11-5-6-4-10-8-7(6)2-1-3-9-8/h2-5H,1H3,(H,10,11);1-4H,13H2,(H,11,12);1-5H,12H2;1-5H,(H,9,10)
InChIKeyAAZUPNMCJMEUHB-UHFFFAOYSA-N
XLogP6.00
TPSA181.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.59
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone with MolForge

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Related Compounds

N-[1-(Pyridin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]guanidine Hydrochloride 1-(Pyridin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 86596025
5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol
CID 157158712
1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 158335869
1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 158363772
5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide
CID 158613858
CID 158849126
CID 158849126
1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 159068914
bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 159502087
(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 160267969
2-amino-N-methoxy-N,5-dimethylpyridine-3-carboxamide;2-amino-5-methylpyridine-3-carboxylic acid;1-(2-amino-5-methyl-3-pyridinyl)ethanone;2-aminopyridine-3-carboxylic acid;tris(3,5-dimethyl-1H-pyrrolo[2,3-b]pyridine);3-(1-methoxyprop-1-en-2-yl)-5-methylpyridin-2-amine
CID 160300039
sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane
CID 161225407
(3-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 161266207

Frequently Asked Questions

What is the IUPAC name of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The IUPAC name of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 157058212) is 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The canonical SMILES for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is CC(=O)c1c[nH]c2ncccc12.O=C(O)c1cn(P)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=Cc1cn(P)c2ncccc12.
What is the InChIKey of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The InChIKey is AAZUPNMCJMEUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C8H7N2O2P.C8H7N2OP.C8H6N2O/c1-6(12)8-5-11-9-7(8)3-2-4-10-9;11-8(12)6-4-10(13)7-5(6)2-1-3-9-7;11-5-6-4-10(12)8-7(6)2-1-3-9-8;11-5-6-4-10-8-7(6)2-1-3-9-8/h2-5H,1H3,(H,10,11);1-4H,13H2,(H,11,12);1-5H,12H2;1-5H,(H,9,10).
What are the key properties of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 678.59 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 157058212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).