benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine)

C71H59Cl3N13O5S2- — CID 157371024

About benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine)

benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine) (PubChem CID 157371024) has the molecular formula C71H59Cl3N13O5S2- and a molecular weight of 1344.83 g/mol. Its IUPAC name is benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine).

Molecular Properties

• Compound Name: benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine)
• PubChem CID: 157371024
• Molecular Formula: C71H59Cl3N13O5S2-
• Molecular Weight: 1344.83 g/mol
• Exact Mass: 1342.33
• IUPAC Name: benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine)
• SMILES: Clc1ccncc1CCc1ccc(Cc2c[nH]c3ncccc23)cn1.Clc1ccncc1CCc1ccc(Cc2c[nH]c3ncccc23)cn1.Nc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cn1.O=Cc1ccncc1Cl.O=S([O-])c1ccccc1
• InChI: InChI=1S/2C20H17ClN4.C19H16N4O2S.C6H4ClNO.C6H6O2S/c2*21-19-7-9-22-12-15(19)4-6-17-5-3-14(11-24-17)10-16-13-25-20-18(16)2-1-8-23-20;20-18-9-8-14(12-22-18)11-15-13-23(19-17(15)7-4-10-21-19)26(24,25)16-5-2-1-3-6-16;7-6-3-8-2-1-5(6)4-9;7-9(8)6-4-2-1-3-5-6/h2*1-3,5,7-9,11-13H,4,6,10H2,(H,23,25);1-10,12-13H,11H2,(H2,20,22);1-4H;1-5H,(H,7,8)/p-1
• InChIKey: FPSNVMQDBMBRKN-UHFFFAOYSA-M
• XLogP: 14.08
• TPSA: 269.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.83
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine)?

The IUPAC name of benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine) (CID 157371024) is benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine).

What is the SMILES notation for benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine)?

The canonical SMILES for benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine) is Clc1ccncc1CCc1ccc(Cc2c[nH]c3ncccc23)cn1.Clc1ccncc1CCc1ccc(Cc2c[nH]c3ncccc23)cn1.Nc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cn1.O=Cc1ccncc1Cl.O=S([O-])c1ccccc1.

What is the InChIKey of benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine)?

The InChIKey is FPSNVMQDBMBRKN-UHFFFAOYSA-M. The full InChI is InChI=1S/2C20H17ClN4.C19H16N4O2S.C6H4ClNO.C6H6O2S/c2*21-19-7-9-22-12-15(19)4-6-17-5-3-14(11-24-17)10-16-13-25-20-18(16)2-1-8-23-20;20-18-9-8-14(12-22-18)11-15-13-23(19-17(15)7-4-10-21-19)26(24,25)16-5-2-1-3-6-16;7-6-3-8-2-1-5(6)4-9;7-9(8)6-4-2-1-3-5-6/h2*1-3,5,7-9,11-13H,4,6,10H2,(H,23,25);1-10,12-13H,11H2,(H2,20,22);1-4H;1-5H,(H,7,8)/p-1.

What are the key properties of benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine)?

benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine) has a molecular weight of 1344.83 g/mol, XLogP of 14.08, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfinate;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;3-chloropyridine-4-carbaldehyde;bis(3-[[6-[2-(4-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine) is sourced from PubChem (CID 157371024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).