3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine

C11H12I2N4S — CID 163630829

IUPAC3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine
SMILESSn1cc(I)c2cc(N3CCN(I)CC3)cnc21
InChIInChI=1S/C11H12I2N4S/c12-10-7-17(18)11-9(10)5-8(6-14-11)15-1-3-16(13)4-2-15/h5-7,18H,1-4H2
InChIKeyHVXHABWYFUPCJU-UHFFFAOYSA-N
MW486.12 g/mol
LogP2.81
Rot. Bonds1

About 3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine

3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine (PubChem CID 163630829) has the molecular formula C11H12I2N4S and a molecular weight of 486.12 g/mol. Its IUPAC name is 3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine
PubChem CID163630829
Molecular FormulaC11H12I2N4S
Molecular Weight486.12 g/mol
Exact Mass485.89
IUPAC Name3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine
SMILESSn1cc(I)c2cc(N3CCN(I)CC3)cnc21
InChIInChI=1S/C11H12I2N4S/c12-10-7-17(18)11-9(10)5-8(6-14-11)15-1-3-16(13)4-2-15/h5-7,18H,1-4H2
InChIKeyHVXHABWYFUPCJU-UHFFFAOYSA-N
XLogP2.81
TPSA24.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.12
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine (CID 163630829) is 3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine is Sn1cc(I)c2cc(N3CCN(I)CC3)cnc21.
What is the InChIKey of 3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine?
The InChIKey is HVXHABWYFUPCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12I2N4S/c12-10-7-17(18)11-9(10)5-8(6-14-11)15-1-3-16(13)4-2-15/h5-7,18H,1-4H2.
What are the key properties of 3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine?
3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine has a molecular weight of 486.12 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 163630829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).