(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C25H29Br2NO2 — CID 70290429

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 70290429) has the molecular formula C25H29Br2NO2 and a molecular weight of 535.32 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
• PubChem CID: 70290429
• Molecular Formula: C25H29Br2NO2
• Molecular Weight: 535.32 g/mol
• Exact Mass: 533.06
• IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
• SMILES: C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)c3c(Br)cccc3Br)CC[C@@H]12
• InChI: InChI=1S/C25H29Br2NO2/c1-24-12-10-16-14(6-9-20-25(16,2)13-11-21(29)28-20)15(24)7-8-17(24)23(30)22-18(26)4-3-5-19(22)27/h3-5,11,13-17,20H,6-10,12H2,1-2H3,(H,28,29)/t14-,15-,16-,17+,20+,24-,25+/m0/s1
• InChIKey: SNHGWSIUSKIOFG-OIFDSFJDSA-N
• XLogP: 6.31
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.32
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 70290429) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

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

The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)c3c(Br)cccc3Br)CC[C@@H]12.

What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

The InChIKey is SNHGWSIUSKIOFG-OIFDSFJDSA-N. The full InChI is InChI=1S/C25H29Br2NO2/c1-24-12-10-16-14(6-9-20-25(16,2)13-11-21(29)28-20)15(24)7-8-17(24)23(30)22-18(26)4-3-5-19(22)27/h3-5,11,13-17,20H,6-10,12H2,1-2H3,(H,28,29)/t14-,15-,16-,17+,20+,24-,25+/m0/s1.

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

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 535.32 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 70290429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).