5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C34H38FN3O3 — CID 68930380

About 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 68930380) has the molecular formula C34H38FN3O3 and a molecular weight of 555.69 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• PubChem CID: 68930380
• Molecular Formula: C34H38FN3O3
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.29
• IUPAC Name: 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• SMILES: CN(C)CCN1CCn2c(c(C3CCCCC3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccccc3)cc21
• InChI: InChI=1S/C34H38FN3O3/c1-36(2)16-17-37-18-19-38-31-20-24(34(39)40)12-14-27(31)32(26-10-6-7-11-29(26)35)33(38)28-15-13-25(21-30(28)37)41-22-23-8-4-3-5-9-23/h3-5,8-9,12-15,20-21,26,29H,6-7,10-11,16-19,22H2,1-2H3,(H,39,40)
• InChIKey: FFNDLOZNDNJNEG-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 57.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The IUPAC name of 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 68930380) is 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The canonical SMILES for 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is CN(C)CCN1CCn2c(c(C3CCCCC3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccccc3)cc21.

What is the InChIKey of 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The InChIKey is FFNDLOZNDNJNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O3/c1-36(2)16-17-37-18-19-38-31-20-24(34(39)40)12-14-27(31)32(26-10-6-7-11-29(26)35)33(38)28-15-13-25(21-30(28)37)41-22-23-8-4-3-5-9-23/h3-5,8-9,12-15,20-21,26,29H,6-7,10-11,16-19,22H2,1-2H3,(H,39,40).

What are the key properties of 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 555.69 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 68930380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).