(1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C26H34ClNO — CID 67619167

About (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 67619167) has the molecular formula C26H34ClNO and a molecular weight of 412.02 g/mol. Its IUPAC name is (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
• PubChem CID: 67619167
• Molecular Formula: C26H34ClNO
• Molecular Weight: 412.02 g/mol
• Exact Mass: 411.23
• IUPAC Name: (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
• SMILES: CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)/C(=C/c5ccccc5Cl)CC[C@H]4[C@@H]3CC[C@@H]12
• InChI: InChI=1S/C26H34ClNO/c1-25-14-12-21-19(9-11-23-26(21,2)15-13-24(29)28(23)3)20(25)10-8-18(25)16-17-6-4-5-7-22(17)27/h4-7,16,19-21,23H,8-15H2,1-3H3/b18-16+/t19-,20-,21-,23+,25+,26+/m0/s1
• InChIKey: BACPJDDPNLTBLT-UAHLGJJPSA-N
• XLogP: 6.59
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.02
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

The IUPAC name of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 67619167) is (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

The canonical SMILES for (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)/C(=C/c5ccccc5Cl)CC[C@H]4[C@@H]3CC[C@@H]12.

What is the InChIKey of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

The InChIKey is BACPJDDPNLTBLT-UAHLGJJPSA-N. The full InChI is InChI=1S/C26H34ClNO/c1-25-14-12-21-19(9-11-23-26(21,2)15-13-24(29)28(23)3)20(25)10-8-18(25)16-17-6-4-5-7-22(17)27/h4-7,16,19-21,23H,8-15H2,1-3H3/b18-16+/t19-,20-,21-,23+,25+,26+/m0/s1.

What are the key properties of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

(1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 412.02 g/mol, XLogP of 6.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67619167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).