1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde

C123H90Cl5F5IN15O11S3 — CID 158102398

About 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde

1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde (PubChem CID 158102398) has the molecular formula C123H90Cl5F5IN15O11S3 and a molecular weight of 2449.53 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde
• PubChem CID: 158102398
• Molecular Formula: C123H90Cl5F5IN15O11S3
• Molecular Weight: 2449.53 g/mol
• Exact Mass: 2445.35
• IUPAC Name: 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde
• SMILES: O=C(c1ccc(CCc2ccccc2F)nc1)c1c[nH]c2ncc(Cl)cc12.O=C(c1ccc(CCc2ccccc2F)nc1)c1c[nH]c2ncc(Cl)cc12.O=C(c1ccc(CCc2ccccc2F)nc1)c1cn(S(=O)(=O)c2ccccc2)c2ncc(Cl)cc12.O=Cc1ccc(CCc2ccccc2F)nc1.O=S(=O)(c1ccccc1)n1cc(C(O)c2ccc(CCc3ccccc3F)nc2)c2cc(Cl)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Cl)cnc21
• InChI: InChI=1S/C27H21ClFN3O3S.C27H19ClFN3O3S.2C21H15ClFN3O.C14H12FNO.C13H8ClIN2O2S/c2*28-20-14-23-24(17-32(27(23)31-16-20)36(34,35)22-7-2-1-3-8-22)26(33)19-11-13-21(30-15-19)12-10-18-6-4-5-9-25(18)29;2*22-15-9-17-18(12-26-21(17)25-11-15)20(27)14-6-8-16(24-10-14)7-5-13-3-1-2-4-19(13)23;15-14-4-2-1-3-12(14)6-8-13-7-5-11(10-17)9-16-13;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10/h1-9,11,13-17,26,33H,10,12H2;1-9,11,13-17H,10,12H2;2*1-4,6,8-12H,5,7H2,(H,25,26);1-5,7,9-10H,6,8H2;1-8H
• InChIKey: FPKQWLGUALYVMF-UHFFFAOYSA-N
• XLogP: 26.69
• TPSA: 366.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2449.53
LogP ≤ 5	26.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde?

The IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde (CID 158102398) is 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde.

What is the SMILES notation for 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde?

The canonical SMILES for 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde is O=C(c1ccc(CCc2ccccc2F)nc1)c1c[nH]c2ncc(Cl)cc12.O=C(c1ccc(CCc2ccccc2F)nc1)c1c[nH]c2ncc(Cl)cc12.O=C(c1ccc(CCc2ccccc2F)nc1)c1cn(S(=O)(=O)c2ccccc2)c2ncc(Cl)cc12.O=Cc1ccc(CCc2ccccc2F)nc1.O=S(=O)(c1ccccc1)n1cc(C(O)c2ccc(CCc3ccccc3F)nc2)c2cc(Cl)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Cl)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde?

The InChIKey is FPKQWLGUALYVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3S.C27H19ClFN3O3S.2C21H15ClFN3O.C14H12FNO.C13H8ClIN2O2S/c2*28-20-14-23-24(17-32(27(23)31-16-20)36(34,35)22-7-2-1-3-8-22)26(33)19-11-13-21(30-15-19)12-10-18-6-4-5-9-25(18)29;2*22-15-9-17-18(12-26-21(17)25-11-15)20(27)14-6-8-16(24-10-14)7-5-13-3-1-2-4-19(13)23;15-14-4-2-1-3-12(14)6-8-13-7-5-11(10-17)9-16-13;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10/h1-9,11,13-17,26,33H,10,12H2;1-9,11,13-17H,10,12H2;2*1-4,6,8-12H,5,7H2,(H,25,26);1-5,7,9-10H,6,8H2;1-8H.

What are the key properties of 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde?

1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde has a molecular weight of 2449.53 g/mol, XLogP of 26.69, 30 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone);6-[2-(2-fluorophenyl)ethyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 158102398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).