[3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite

C29H29Cl2N3O4S — CID 142190016

About [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite

[3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite (PubChem CID 142190016) has the molecular formula C29H29Cl2N3O4S and a molecular weight of 586.54 g/mol. Its IUPAC name is [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite.

Molecular Properties

• Compound Name: [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite
• PubChem CID: 142190016
• Molecular Formula: C29H29Cl2N3O4S
• Molecular Weight: 586.54 g/mol
• Exact Mass: 585.13
• IUPAC Name: [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(SCc4c(Cl)cccc4OCl)cc32)c(C)c1CCC(=O)N1CCOCC1
• InChI: InChI=1S/C29H29Cl2N3O4S/c1-17-20(7-9-28(35)34-10-12-37-13-11-34)18(2)32-26(17)15-22-21-14-19(6-8-25(21)33-29(22)36)39-16-23-24(30)4-3-5-27(23)38-31/h3-6,8,14-15,32H,7,9-13,16H2,1-2H3,(H,33,36)/b22-15-
• InChIKey: KGGNCMLQKNBSPY-JCMHNJIXSA-N
• XLogP: 6.39
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.54
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite?

The IUPAC name of [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite (CID 142190016) is [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite.

What is the SMILES notation for [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite?

The canonical SMILES for [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(SCc4c(Cl)cccc4OCl)cc32)c(C)c1CCC(=O)N1CCOCC1.

What is the InChIKey of [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite?

The InChIKey is KGGNCMLQKNBSPY-JCMHNJIXSA-N. The full InChI is InChI=1S/C29H29Cl2N3O4S/c1-17-20(7-9-28(35)34-10-12-37-13-11-34)18(2)32-26(17)15-22-21-14-19(6-8-25(21)33-29(22)36)39-16-23-24(30)4-3-5-27(23)38-31/h3-6,8,14-15,32H,7,9-13,16H2,1-2H3,(H,33,36)/b22-15-.

What are the key properties of [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite?

[3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite has a molecular weight of 586.54 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite is sourced from PubChem (CID 142190016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).