5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide

C17H16I5N4O2- — CID 158613858

IUPAC5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide
SMILESCc1cnc2[nH]cc(C(=O)O)c2c1.Cc1cnc2[nH]ccc2c1.II.I[I-]I
InChIInChI=1S/C9H8N2O2.C8H8N2.I3.I2/c1-5-2-6-7(9(12)13)4-11-8(6)10-3-5;1-6-4-7-2-3-9-8(7)10-5-6;1-3-2;1-2/h2-4H,1H3,(H,10,11)(H,12,13);2-5H,1H3,(H,9,10);;/q;;-1;
InChIKeyVEWUQUCMESTEDM-UHFFFAOYSA-N
MW942.86 g/mol
LogP3.99
Rot. Bonds1

About 5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide

5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide (PubChem CID 158613858) has the molecular formula C17H16I5N4O2- and a molecular weight of 942.86 g/mol. Its IUPAC name is 5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide.

Molecular Properties

Compound Name5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide
PubChem CID158613858
Molecular FormulaC17H16I5N4O2-
Molecular Weight942.86 g/mol
Exact Mass942.65
IUPAC Name5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide
SMILESCc1cnc2[nH]cc(C(=O)O)c2c1.Cc1cnc2[nH]ccc2c1.II.I[I-]I
InChIInChI=1S/C9H8N2O2.C8H8N2.I3.I2/c1-5-2-6-7(9(12)13)4-11-8(6)10-3-5;1-6-4-7-2-3-9-8(7)10-5-6;1-3-2;1-2/h2-4H,1H3,(H,10,11)(H,12,13);2-5H,1H3,(H,9,10);;/q;;-1;
InChIKeyVEWUQUCMESTEDM-UHFFFAOYSA-N
XLogP3.99
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500942.86
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-Methyl-1h-Pyrrolo[2,3-B]pyridin-3-Yl)amino]pyridine-4-Carboxylic Acid
CID 76283751
methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 21110084
1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid
CID 10154191
methyl 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68027131
(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599415
4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44529972
4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44530160
2-cyclopentyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 145960580
6-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 45121070
(3-Endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-YL 1H-pyrrolo(2,3-B)pyridine-3-carboxylate
CID 24752838
methyl 5-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 137633134

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide?
The IUPAC name of 5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide (CID 158613858) is 5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide.
What is the SMILES notation for 5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide?
The canonical SMILES for 5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide is Cc1cnc2[nH]cc(C(=O)O)c2c1.Cc1cnc2[nH]ccc2c1.II.I[I-]I.
What is the InChIKey of 5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide?
The InChIKey is VEWUQUCMESTEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C8H8N2.I3.I2/c1-5-2-6-7(9(12)13)4-11-8(6)10-3-5;1-6-4-7-2-3-9-8(7)10-5-6;1-3-2;1-2/h2-4H,1H3,(H,10,11)(H,12,13);2-5H,1H3,(H,9,10);;/q;;-1;.
What are the key properties of 5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide?
5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide has a molecular weight of 942.86 g/mol, XLogP of 3.99, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;molecular iodine;triiodide is sourced from PubChem (CID 158613858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).