5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C27H32FN3O2 — CID 16722841

About 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 16722841) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• PubChem CID: 16722841
• Molecular Formula: C27H32FN3O2
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.25
• IUPAC Name: 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• SMILES: CN(C)CCN1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccccc21
• InChI: InChI=1S/C27H32FN3O2/c1-29(2)13-14-30-15-16-31-24-17-18(27(32)33)11-12-20(24)25(19-7-3-5-9-22(19)28)26(31)21-8-4-6-10-23(21)30/h4,6,8,10-12,17,19,22H,3,5,7,9,13-16H2,1-2H3,(H,32,33)/t19?,22-/m0/s1
• InChIKey: GTDHAHYGSRVJPT-BPARTEKVSA-N
• XLogP: 5.38
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The IUPAC name of 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 16722841) is 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The canonical SMILES for 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is CN(C)CCN1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccccc21.

What is the InChIKey of 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The InChIKey is GTDHAHYGSRVJPT-BPARTEKVSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-29(2)13-14-30-15-16-31-24-17-18(27(32)33)11-12-20(24)25(19-7-3-5-9-22(19)28)26(31)21-8-4-6-10-23(21)30/h4,6,8,10-12,17,19,22H,3,5,7,9,13-16H2,1-2H3,(H,32,33)/t19?,22-/m0/s1.

What are the key properties of 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 449.57 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 16722841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).