methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

C9H7IN2O2 — CID 53412715

IUPACmethyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc2[nH]cc(I)c12
InChIInChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-11-8-7(5)6(10)4-12-8/h2-4H,1H3,(H,11,12)
InChIKeyAGRYNLLQXAWCJA-UHFFFAOYSA-N
MW302.07 g/mol
LogP1.95
Rot. Bonds1

About methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 53412715) has the molecular formula C9H7IN2O2 and a molecular weight of 302.07 g/mol. Its IUPAC name is methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID53412715
Molecular FormulaC9H7IN2O2
Molecular Weight302.07 g/mol
Exact Mass301.96
IUPAC Namemethyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc2[nH]cc(I)c12
InChIInChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-11-8-7(5)6(10)4-12-8/h2-4H,1H3,(H,11,12)
InChIKeyAGRYNLLQXAWCJA-UHFFFAOYSA-N
XLogP1.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.07
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 124705864
methyl 4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 74890548
methyl 3-hydroxy-2-iodopyridine-4-carboxylate
CID 167511597
methyl 3-iodo-2H-pyrazolo[4,3-b]pyridine-7-carboxylate
CID 162342553
3-iodo-4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridine
CID 24801016
4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 53412885
methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 131552131
methyl 5,6,8-trichloroquinoline-4-carboxylate
CID 102941704
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311220
methyl 7-chloro-3-iodo-1H-indole-6-carboxylate
CID 178117236
dimethyl quinoline-4,7-dicarboxylate
CID 100951662

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate (CID 53412715) is methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate is COC(=O)c1ccnc2[nH]cc(I)c12.
What is the InChIKey of methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is AGRYNLLQXAWCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-11-8-7(5)6(10)4-12-8/h2-4H,1H3,(H,11,12).
What are the key properties of methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 302.07 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 53412715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).