13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide

C40H45N3O2 — CID 123386490

About 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide

13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide (PubChem CID 123386490) has the molecular formula C40H45N3O2 and a molecular weight of 599.82 g/mol. Its IUPAC name is 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide
• PubChem CID: 123386490
• Molecular Formula: C40H45N3O2
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.35
• IUPAC Name: 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide
• SMILES: C=Cc1ccc(CC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCN(C)c3cc(CC)ccc3-5)CCC2)cc1
• InChI: InChI=1S/C40H45N3O2/c1-4-27-12-14-29(15-13-27)25-36(44)40(20-9-21-40)41-39(45)31-17-19-32-35(26-31)43-23-22-42(3)34-24-28(5-2)16-18-33(34)38(43)37(32)30-10-7-6-8-11-30/h4,12-19,24,26,30H,1,5-11,20-23,25H2,2-3H3,(H,41,45)
• InChIKey: ULCUZPHFVIJUKL-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide (CID 123386490) is 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide is C=Cc1ccc(CC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCN(C)c3cc(CC)ccc3-5)CCC2)cc1.

What is the InChIKey of 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide?

The InChIKey is ULCUZPHFVIJUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O2/c1-4-27-12-14-29(15-13-27)25-36(44)40(20-9-21-40)41-39(45)31-17-19-32-35(26-31)43-23-22-42(3)34-24-28(5-2)16-18-33(34)38(43)37(32)30-10-7-6-8-11-30/h4,12-19,24,26,30H,1,5-11,20-23,25H2,2-3H3,(H,41,45).

What are the key properties of 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide?

13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide has a molecular weight of 599.82 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide is sourced from PubChem (CID 123386490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).