2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine

C76H105BrN6O15 — CID 158969235

About 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine

2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine (PubChem CID 158969235) has the molecular formula C76H105BrN6O15 and a molecular weight of 1422.61 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine.

Molecular Properties

• Compound Name: 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine
• PubChem CID: 158969235
• Molecular Formula: C76H105BrN6O15
• Molecular Weight: 1422.61 g/mol
• Exact Mass: 1420.68
• IUPAC Name: 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine
• SMILES: C.CCOC(=O)C(CC(=O)c1ccccc1)C(C)=O.CCOC(=O)CC(C)=O.CCOC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1C.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCN1CCOCC1.NCCCN1CCOCC1.O=C(CBr)c1ccccc1
• InChI: InChI=1S/C21H28N2O3.C19H24N2O3.C14H16O4.C8H7BrO.C7H16N2O.C6H10O3.CH4/c1-3-26-21(24)19-16-20(18-8-5-4-6-9-18)23(17(19)2)11-7-10-22-12-14-25-15-13-22;1-15-17(19(22)23)14-18(16-6-3-2-4-7-16)21(15)9-5-8-20-10-12-24-13-11-20;1-3-18-14(17)12(10(2)15)9-13(16)11-7-5-4-6-8-11;9-6-8(10)7-4-2-1-3-5-7;8-2-1-3-9-4-6-10-7-5-9;1-3-9-6(8)4-5(2)7;/h4-6,8-9,16H,3,7,10-15H2,1-2H3;2-4,6-7,14H,5,8-13H2,1H3,(H,22,23);4-8,12H,3,9H2,1-2H3;1-5H,6H2;1-8H2;3-4H2,1-2H3;1H4
• InChIKey: JNPACQDKFXJRFJ-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 257.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.61
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine?

The IUPAC name of 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine (CID 158969235) is 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine.

What is the SMILES notation for 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine?

The canonical SMILES for 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine is C.CCOC(=O)C(CC(=O)c1ccccc1)C(C)=O.CCOC(=O)CC(C)=O.CCOC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1C.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCN1CCOCC1.NCCCN1CCOCC1.O=C(CBr)c1ccccc1.

What is the InChIKey of 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine?

The InChIKey is JNPACQDKFXJRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3.C19H24N2O3.C14H16O4.C8H7BrO.C7H16N2O.C6H10O3.CH4/c1-3-26-21(24)19-16-20(18-8-5-4-6-9-18)23(17(19)2)11-7-10-22-12-14-25-15-13-22;1-15-17(19(22)23)14-18(16-6-3-2-4-7-16)21(15)9-5-8-20-10-12-24-13-11-20;1-3-18-14(17)12(10(2)15)9-13(16)11-7-5-4-6-8-11;9-6-8(10)7-4-2-1-3-5-7;8-2-1-3-9-4-6-10-7-5-9;1-3-9-6(8)4-5(2)7;/h4-6,8-9,16H,3,7,10-15H2,1-2H3;2-4,6-7,14H,5,8-13H2,1H3,(H,22,23);4-8,12H,3,9H2,1-2H3;1-5H,6H2;1-8H2;3-4H2,1-2H3;1H4.

What are the key properties of 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine?

2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine has a molecular weight of 1422.61 g/mol, XLogP of 11.37, 27 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 158969235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).