2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

C34H40N4O3 — CID 19056768

About 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide (PubChem CID 19056768) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 19056768
• Molecular Formula: C34H40N4O3
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.31
• IUPAC Name: 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• SMILES: COc1ccc2[nH]cc(CCNC(=O)CN3c4ccccc4NC4=C(C(=O)CC(C)(C)C4)C3C3CC=CCC3)c2c1
• InChI: InChI=1S/C34H40N4O3/c1-34(2)18-28-32(30(39)19-34)33(22-9-5-4-6-10-22)38(29-12-8-7-11-27(29)37-28)21-31(40)35-16-15-23-20-36-26-14-13-24(41-3)17-25(23)26/h4-5,7-8,11-14,17,20,22,33,36-37H,6,9-10,15-16,18-19,21H2,1-3H3,(H,35,40)
• InChIKey: SDLZGXWAOMDQSU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide (CID 19056768) is 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide is COc1ccc2[nH]cc(CCNC(=O)CN3c4ccccc4NC4=C(C(=O)CC(C)(C)C4)C3C3CC=CCC3)c2c1.

What is the InChIKey of 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?

The InChIKey is SDLZGXWAOMDQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-34(2)18-28-32(30(39)19-34)33(22-9-5-4-6-10-22)38(29-12-8-7-11-27(29)37-28)21-31(40)35-16-15-23-20-36-26-14-13-24(41-3)17-25(23)26/h4-5,7-8,11-14,17,20,22,33,36-37H,6,9-10,15-16,18-19,21H2,1-3H3,(H,35,40).

What are the key properties of 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?

2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide has a molecular weight of 552.72 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 19056768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).