5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine

C21H16ClIN2O — CID 135248883

IUPAC5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(Cn2cc(I)c3cc(-c4ccc(Cl)cc4)cnc32)cc1
InChIInChI=1S/C21H16ClIN2O/c1-26-18-8-2-14(3-9-18)12-25-13-20(23)19-10-16(11-24-21(19)25)15-4-6-17(22)7-5-15/h2-11,13H,12H2,1H3
InChIKeyWHTMOVYTRIZULL-UHFFFAOYSA-N
MW474.73 g/mol
LogP6.02
Rot. Bonds4

About 5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine

5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine (PubChem CID 135248883) has the molecular formula C21H16ClIN2O and a molecular weight of 474.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine
PubChem CID135248883
Molecular FormulaC21H16ClIN2O
Molecular Weight474.73 g/mol
Exact Mass474.00
IUPAC Name5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(Cn2cc(I)c3cc(-c4ccc(Cl)cc4)cnc32)cc1
InChIInChI=1S/C21H16ClIN2O/c1-26-18-8-2-14(3-9-18)12-25-13-20(23)19-10-16(11-24-21(19)25)15-4-6-17(22)7-5-15/h2-11,13H,12H2,1H3
InChIKeyWHTMOVYTRIZULL-UHFFFAOYSA-N
XLogP6.02
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine (CID 135248883) is 5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine is COc1ccc(Cn2cc(I)c3cc(-c4ccc(Cl)cc4)cnc32)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is WHTMOVYTRIZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClIN2O/c1-26-18-8-2-14(3-9-18)12-25-13-20(23)19-10-16(11-24-21(19)25)15-4-6-17(22)7-5-15/h2-11,13H,12H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine?
5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 474.73 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135248883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).