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-carboxamide

C28H36N4O7 — CID 123771401

About 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-carboxamide

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-carboxamide (PubChem CID 123771401) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is 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-carboxamide.

Molecular Properties

• Compound Name: 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-carboxamide
• PubChem CID: 123771401
• Molecular Formula: C28H36N4O7
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.26
• IUPAC Name: 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-carboxamide
• SMILES: CNC(=O)c1ccc2c(c1)C(=Cc1[nH]c(C)c(C(=O)N3CCOCCOCCOCCOCC3)c1C)C(=O)N2
• InChI: InChI=1S/C28H36N4O7/c1-18-24(17-22-21-16-20(26(33)29-3)4-5-23(21)31-27(22)34)30-19(2)25(18)28(35)32-6-8-36-10-12-38-14-15-39-13-11-37-9-7-32/h4-5,16-17,30H,6-15H2,1-3H3,(H,29,33)(H,31,34)
• InChIKey: NMSZAXKGDYOUBV-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 131.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-carboxamide?

The IUPAC name of 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-carboxamide (CID 123771401) is 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-carboxamide.

What is the SMILES notation for 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-carboxamide?

The canonical SMILES for 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-carboxamide is CNC(=O)c1ccc2c(c1)C(=Cc1[nH]c(C)c(C(=O)N3CCOCCOCCOCCOCC3)c1C)C(=O)N2.

What is the InChIKey of 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-carboxamide?

The InChIKey is NMSZAXKGDYOUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-18-24(17-22-21-16-20(26(33)29-3)4-5-23(21)31-27(22)34)30-19(2)25(18)28(35)32-6-8-36-10-12-38-14-15-39-13-11-37-9-7-32/h4-5,16-17,30H,6-15H2,1-3H3,(H,29,33)(H,31,34).

What are the key properties of 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-carboxamide?

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-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-carboxamide is sourced from PubChem (CID 123771401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).