(3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

C27H36N4O8S — CID 89027682

About (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

(3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (PubChem CID 89027682) has the molecular formula C27H36N4O8S and a molecular weight of 576.67 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
• PubChem CID: 89027682
• Molecular Formula: C27H36N4O8S
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.23
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
• SMILES: CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N3CCOCCOCCOCCOCC3)c1C)C(=O)N2
• InChI: InChI=1S/C27H36N4O8S/c1-18-24(17-22-21-16-20(40(34,35)28-3)4-5-23(21)30-26(22)32)29-19(2)25(18)27(33)31-6-8-36-10-12-38-14-15-39-13-11-37-9-7-31/h4-5,16-17,28-29H,6-15H2,1-3H3,(H,30,32)/b22-17-
• InChIKey: FHRSQYJDOWZYFT-XLNRJJMWSA-N
• XLogP: 1.55
• TPSA: 148.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (CID 89027682) is (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.

What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N3CCOCCOCCOCCOCC3)c1C)C(=O)N2.

What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

The InChIKey is FHRSQYJDOWZYFT-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H36N4O8S/c1-18-24(17-22-21-16-20(40(34,35)28-3)4-5-23(21)30-26(22)32)29-19(2)25(18)27(33)31-6-8-36-10-12-38-14-15-39-13-11-37-9-7-31/h4-5,16-17,28-29H,6-15H2,1-3H3,(H,30,32)/b22-17-.

What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

(3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 576.67 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 89027682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).