6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide

C34H31ClN2O4 — CID 162097378

About 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide

6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide (PubChem CID 162097378) has the molecular formula C34H31ClN2O4 and a molecular weight of 567.09 g/mol. Its IUPAC name is 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide.

Molecular Properties

• Compound Name: 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide
• PubChem CID: 162097378
• Molecular Formula: C34H31ClN2O4
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.20
• IUPAC Name: 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide
• SMILES: CC1CC(=O)c2cc(N)ccc21.CC1CC(=O)c2cc(NC(=O)c3ccccc3)ccc21.O=C(Cl)c1ccccc1
• InChI: InChI=1S/C17H15NO2.C10H11NO.C7H5ClO/c1-11-9-16(19)15-10-13(7-8-14(11)15)18-17(20)12-5-3-2-4-6-12;1-6-4-10(12)9-5-7(11)2-3-8(6)9;8-7(9)6-4-2-1-3-5-6/h2-8,10-11H,9H2,1H3,(H,18,20);2-3,5-6H,4,11H2,1H3;1-5H
• InChIKey: ZEKTZPHEHHBRQK-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 106.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide?

The IUPAC name of 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide (CID 162097378) is 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide.

What is the SMILES notation for 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide?

The canonical SMILES for 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide is CC1CC(=O)c2cc(N)ccc21.CC1CC(=O)c2cc(NC(=O)c3ccccc3)ccc21.O=C(Cl)c1ccccc1.

What is the InChIKey of 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide?

The InChIKey is ZEKTZPHEHHBRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2.C10H11NO.C7H5ClO/c1-11-9-16(19)15-10-13(7-8-14(11)15)18-17(20)12-5-3-2-4-6-12;1-6-4-10(12)9-5-7(11)2-3-8(6)9;8-7(9)6-4-2-1-3-5-6/h2-8,10-11H,9H2,1H3,(H,18,20);2-3,5-6H,4,11H2,1H3;1-5H.

What are the key properties of 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide?

6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide has a molecular weight of 567.09 g/mol, XLogP of 7.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-methyl-2,3-dihydroinden-1-one;benzoyl chloride;N-(1-methyl-3-oxo-1,2-dihydroinden-5-yl)benzamide is sourced from PubChem (CID 162097378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).