1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine

C21H21IN2O4S — CID 59238668

IUPAC1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(I)c2cc(C3CCC4(CC3)OCCO4)cnc21
InChIInChI=1S/C21H21IN2O4S/c22-19-14-24(29(25,26)17-4-2-1-3-5-17)20-18(19)12-16(13-23-20)15-6-8-21(9-7-15)27-10-11-28-21/h1-5,12-15H,6-11H2
InChIKeyWVUDHXDRDBQILL-UHFFFAOYSA-N
MW524.38 g/mol
LogP4.28
Rot. Bonds3

About 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine (PubChem CID 59238668) has the molecular formula C21H21IN2O4S and a molecular weight of 524.38 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine
PubChem CID59238668
Molecular FormulaC21H21IN2O4S
Molecular Weight524.38 g/mol
Exact Mass524.03
IUPAC Name1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(I)c2cc(C3CCC4(CC3)OCCO4)cnc21
InChIInChI=1S/C21H21IN2O4S/c22-19-14-24(29(25,26)17-4-2-1-3-5-17)20-18(19)12-16(13-23-20)15-6-8-21(9-7-15)27-10-11-28-21/h1-5,12-15H,6-11H2
InChIKeyWVUDHXDRDBQILL-UHFFFAOYSA-N
XLogP4.28
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine (CID 59238668) is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(I)c2cc(C3CCC4(CC3)OCCO4)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine?
The InChIKey is WVUDHXDRDBQILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O4S/c22-19-14-24(29(25,26)17-4-2-1-3-5-17)20-18(19)12-16(13-23-20)15-6-8-21(9-7-15)27-10-11-28-21/h1-5,12-15H,6-11H2.
What are the key properties of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine has a molecular weight of 524.38 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).