5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde

C140H159BrF15N17O21 — CID 158318119

About 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde

5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde (PubChem CID 158318119) has the molecular formula C140H159BrF15N17O21 and a molecular weight of 2780.78 g/mol. Its IUPAC name is 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde
• PubChem CID: 158318119
• Molecular Formula: C140H159BrF15N17O21
• Molecular Weight: 2780.78 g/mol
• Exact Mass: 2778.08
• IUPAC Name: 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.COc1cc2c(cc1Br)CCC2=O.COc1cc2c(cc1N1CCN(C(=O)OC(C)(C)C)CC1)C/C(=C\c1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCN(C(=O)OC(C)(C)C)CC1)C/C(=C\c1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCN(C(=O)OC(C)(C)C)CC1)CCC2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCNCC1)CC(Cc1ncccc1C(F)(F)F)C2=O.O=Cc1ncccc1C(F)(F)F
• InChI: InChI=1S/2C26H28F3N3O4.C22H24F3N3O2.C21H22F3N3O2.C19H26N2O4.C10H9BrO2.C9H18N2O2.C7H4F3NO/c2*1-25(2,3)36-24(34)32-10-8-31(9-11-32)21-14-16-12-17(23(33)18(16)15-22(21)35-4)13-20-19(26(27,28)29)6-5-7-30-20;1-27-6-8-28(9-7-27)19-12-14-10-15(21(29)16(14)13-20(19)30-2)11-18-17(22(23,24)25)4-3-5-26-18;1-29-19-12-15-13(11-18(19)27-7-5-25-6-8-27)9-14(20(15)28)10-17-16(21(22,23)24)3-2-4-26-17;1-19(2,3)25-18(23)21-9-7-20(8-10-21)15-11-13-5-6-16(22)14(13)12-17(15)24-4;1-13-10-5-7-6(4-8(10)11)2-3-9(7)12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9,10)5-2-1-3-11-6(5)4-12/h2*5-7,13-15H,8-12H2,1-4H3;3-5,12-13,15H,6-11H2,1-2H3;2-4,11-12,14,25H,5-10H2,1H3;11-12H,5-10H2,1-4H3;4-5H,2-3H2,1H3;10H,4-7H2,1-3H3;1-4H/b2*17-13+
• InChIKey: GONAWISDHXHEEZ-FXKOYQAMSA-N
• XLogP: 24.76
• TPSA: 400.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2780.78
LogP ≤ 5	24.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde?

The IUPAC name of 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde (CID 158318119) is 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde.

What is the SMILES notation for 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde?

The canonical SMILES for 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde is CC(C)(C)OC(=O)N1CCNCC1.COc1cc2c(cc1Br)CCC2=O.COc1cc2c(cc1N1CCN(C(=O)OC(C)(C)C)CC1)C/C(=C\c1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCN(C(=O)OC(C)(C)C)CC1)C/C(=C\c1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCN(C(=O)OC(C)(C)C)CC1)CCC2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCNCC1)CC(Cc1ncccc1C(F)(F)F)C2=O.O=Cc1ncccc1C(F)(F)F.

What is the InChIKey of 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde?

The InChIKey is GONAWISDHXHEEZ-FXKOYQAMSA-N. The full InChI is InChI=1S/2C26H28F3N3O4.C22H24F3N3O2.C21H22F3N3O2.C19H26N2O4.C10H9BrO2.C9H18N2O2.C7H4F3NO/c2*1-25(2,3)36-24(34)32-10-8-31(9-11-32)21-14-16-12-17(23(33)18(16)15-22(21)35-4)13-20-19(26(27,28)29)6-5-7-30-20;1-27-6-8-28(9-7-27)19-12-14-10-15(21(29)16(14)13-20(19)30-2)11-18-17(22(23,24)25)4-3-5-26-18;1-29-19-12-15-13(11-18(19)27-7-5-25-6-8-27)9-14(20(15)28)10-17-16(21(22,23)24)3-2-4-26-17;1-19(2,3)25-18(23)21-9-7-20(8-10-21)15-11-13-5-6-16(22)14(13)12-17(15)24-4;1-13-10-5-7-6(4-8(10)11)2-3-9(7)12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9,10)5-2-1-3-11-6(5)4-12/h2*5-7,13-15H,8-12H2,1-4H3;3-5,12-13,15H,6-11H2,1-2H3;2-4,11-12,14,25H,5-10H2,1H3;11-12H,5-10H2,1-4H3;4-5H,2-3H2,1H3;10H,4-7H2,1-3H3;1-4H/b2*17-13+;;;;;;.

What are the key properties of 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde?

5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde has a molecular weight of 2780.78 g/mol, XLogP of 24.76, 18 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-methoxy-2,3-dihydroinden-1-one;tert-butyl 4-(6-methoxy-1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxylate;bis(tert-butyl 4-[(2E)-6-methoxy-1-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-5-yl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;3-(trifluoromethyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 158318119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).