1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine — IUPAC name, SMILES, InChIKey & properties

Name: 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 157410427) has the molecular formula C86H56FI4N11O12S4 and a molecular weight of 2090.34 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name	1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine
PubChem CID	157410427
Molecular Formula	C86H56FI4N11O12S4
Molecular Weight	2090.34 g/mol
Exact Mass	2088.92
IUPAC Name	1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine
SMILES	O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc(F)cc3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc4c(c3)OCO4)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccccc3Oc3ncccn3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3cccnc3Oc3ccccc3)cnc21
InChI	InChI=1S/C24H16IN3O3S.C23H15IN4O3S.C20H13IN2O4S.C19H12FIN2O2S/c25-22-16-28(32(29,30)19-10-5-2-6-11-19)23-21(22)14-17(15-27-23)20-12-7-13-26-24(20)31-18-8-3-1-4-9-18;24-20-15-28(32(29,30)17-7-2-1-3-8-17)22-19(20)13-16(14-27-22)18-9-4-5-10-21(18)31-23-25-11-6-12-26-23;21-17-11-23(28(24,25)15-4-2-1-3-5-15)20-16(17)8-14(10-22-20)13-6-7-18-19(9-13)27-12-26-18;20-15-8-6-13(7-9-15)14-10-17-18(21)12-23(19(17)22-11-14)26(24,25)16-4-2-1-3-5-16/h1-16H;1-15H;1-11H,12H2;1-12H
InChIKey	BOFIZCSJCHPHDF-UHFFFAOYSA-N
XLogP	19.82
TPSA	283.43 Å²
H-Bond Donors
H-Bond Acceptors	23
Rotatable Bonds	16
Heavy Atoms	118
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2090.34
LogP ≤ 5	19.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine (CID 157410427) is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc(F)cc3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc4c(c3)OCO4)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccccc3Oc3ncccn3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3cccnc3Oc3ccccc3)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine?

The InChIKey is BOFIZCSJCHPHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16IN3O3S.C23H15IN4O3S.C20H13IN2O4S.C19H12FIN2O2S/c25-22-16-28(32(29,30)19-10-5-2-6-11-19)23-21(22)14-17(15-27-23)20-12-7-13-26-24(20)31-18-8-3-1-4-9-18;24-20-15-28(32(29,30)17-7-2-1-3-8-17)22-19(20)13-16(14-27-22)18-9-4-5-10-21(18)31-23-25-11-6-12-26-23;21-17-11-23(28(24,25)15-4-2-1-3-5-15)20-16(17)8-14(10-22-20)13-6-7-18-19(9-13)27-12-26-18;20-15-8-6-13(7-9-15)14-10-17-18(21)12-23(19(17)22-11-14)26(24,25)16-4-2-1-3-5-16/h1-16H;1-15H;1-11H,12H2;1-12H.

What are the key properties of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine?

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157410427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).