5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one

C28H28Cl2N2O4S — CID 72651797

About 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 72651797) has the molecular formula C28H28Cl2N2O4S and a molecular weight of 559.52 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 72651797
• Molecular Formula: C28H28Cl2N2O4S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 558.11
• IUPAC Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one
• SMILES: O=C1Nc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2C1=Cc1[nH]c2c(c1CCCO)CCCCC2
• InChI: InChI=1S/C28H28Cl2N2O4S/c29-23-8-4-9-24(30)22(23)16-37(35,36)17-11-12-26-20(14-17)21(28(34)32-26)15-27-19(7-5-13-33)18-6-2-1-3-10-25(18)31-27/h4,8-9,11-12,14-15,31,33H,1-3,5-7,10,13,16H2,(H,32,34)
• InChIKey: RBYBEWUPYAIWAR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 99.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 72651797) is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one is O=C1Nc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2C1=Cc1[nH]c2c(c1CCCO)CCCCC2.

What is the InChIKey of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is RBYBEWUPYAIWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4S/c29-23-8-4-9-24(30)22(23)16-37(35,36)17-11-12-26-20(14-17)21(28(34)32-26)15-27-19(7-5-13-33)18-6-2-1-3-10-25(18)31-27/h4,8-9,11-12,14-15,31,33H,1-3,5-7,10,13,16H2,(H,32,34).

What are the key properties of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one?

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 559.52 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 72651797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).