2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide

C30H31N5O4 — CID 5184962

About 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide

2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide (PubChem CID 5184962) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide.

Molecular Properties

• Compound Name: 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide
• PubChem CID: 5184962
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide
• SMILES: Cc1cccc(OCC(=O)/N=N/c2c(O)n(CN3CC4CC(C3)c3cccc(=O)n3C4)c3ccccc23)c1C
• InChI: InChI=1S/C30H31N5O4/c1-19-7-5-11-26(20(19)2)39-17-27(36)31-32-29-23-8-3-4-9-25(23)35(30(29)38)18-33-14-21-13-22(16-33)24-10-6-12-28(37)34(24)15-21/h3-12,21-22,38H,13-18H2,1-2H3/b32-31+
• InChIKey: RXMKCIQFKWJJTK-QNEJGDQOSA-N
• XLogP: 4.89
• TPSA: 101.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide?

The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide (CID 5184962) is 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide.

What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide?

The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide is Cc1cccc(OCC(=O)/N=N/c2c(O)n(CN3CC4CC(C3)c3cccc(=O)n3C4)c3ccccc23)c1C.

What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide?

The InChIKey is RXMKCIQFKWJJTK-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-19-7-5-11-26(20(19)2)39-17-27(36)31-32-29-23-8-3-4-9-25(23)35(30(29)38)18-33-14-21-13-22(16-33)24-10-6-12-28(37)34(24)15-21/h3-12,21-22,38H,13-18H2,1-2H3/b32-31+.

What are the key properties of 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide?

2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide has a molecular weight of 525.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide is sourced from PubChem (CID 5184962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).