methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate

C26H26ClN3O6S — CID 142865652

About methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate

methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate (PubChem CID 142865652) has the molecular formula C26H26ClN3O6S and a molecular weight of 544.03 g/mol. Its IUPAC name is methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate
• PubChem CID: 142865652
• Molecular Formula: C26H26ClN3O6S
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.12
• IUPAC Name: methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate
• SMILES: CO/N=C/c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC4=C3C(C)CC(Cl)=C4)c2)c(C(=O)OC)c1
• InChI: InChI=1S/C26H26ClN3O6S/c1-16-11-20(27)13-18-9-10-30(24(16)18)37(33,34)21-6-4-5-19(14-21)25(31)29-23-8-7-17(15-28-36-3)12-22(23)26(32)35-2/h4-8,12-16H,9-11H2,1-3H3,(H,29,31)/b28-15+
• InChIKey: RGDYIOHNFSEKIL-RWPZCVJISA-N
• XLogP: 4.52
• TPSA: 114.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate?

The IUPAC name of methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate (CID 142865652) is methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate.

What is the SMILES notation for methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate?

The canonical SMILES for methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate is CO/N=C/c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC4=C3C(C)CC(Cl)=C4)c2)c(C(=O)OC)c1.

What is the InChIKey of methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate?

The InChIKey is RGDYIOHNFSEKIL-RWPZCVJISA-N. The full InChI is InChI=1S/C26H26ClN3O6S/c1-16-11-20(27)13-18-9-10-30(24(16)18)37(33,34)21-6-4-5-19(14-21)25(31)29-23-8-7-17(15-28-36-3)12-22(23)26(32)35-2/h4-8,12-16H,9-11H2,1-3H3,(H,29,31)/b28-15+.

What are the key properties of methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate?

methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate has a molecular weight of 544.03 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate is sourced from PubChem (CID 142865652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).