1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine

C20H16IN3O3S — CID 90184918

IUPAC1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine
SMILESCOc1cc(C)c(-c2cc3cc(I)n(S(=O)(=O)c4ccccc4)c3cn2)cn1
InChIInChI=1S/C20H16IN3O3S/c1-13-8-20(27-2)23-11-16(13)17-9-14-10-19(21)24(18(14)12-22-17)28(25,26)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyIJBJRAJTTGRLHX-UHFFFAOYSA-N
MW505.34 g/mol
LogP4.26
Rot. Bonds4

About 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine

1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine (PubChem CID 90184918) has the molecular formula C20H16IN3O3S and a molecular weight of 505.34 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine
PubChem CID90184918
Molecular FormulaC20H16IN3O3S
Molecular Weight505.34 g/mol
Exact Mass505.00
IUPAC Name1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine
SMILESCOc1cc(C)c(-c2cc3cc(I)n(S(=O)(=O)c4ccccc4)c3cn2)cn1
InChIInChI=1S/C20H16IN3O3S/c1-13-8-20(27-2)23-11-16(13)17-9-14-10-19(21)24(18(14)12-22-17)28(25,26)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyIJBJRAJTTGRLHX-UHFFFAOYSA-N
XLogP4.26
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.34
LogP ≤ 54.26
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)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine (CID 90184918) is 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine is COc1cc(C)c(-c2cc3cc(I)n(S(=O)(=O)c4ccccc4)c3cn2)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine?
The InChIKey is IJBJRAJTTGRLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O3S/c1-13-8-20(27-2)23-11-16(13)17-9-14-10-19(21)24(18(14)12-22-17)28(25,26)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine?
1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine has a molecular weight of 505.34 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 90184918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).