3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide

C33H32BrN3O6 — CID 57395831

About 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide

3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide (PubChem CID 57395831) has the molecular formula C33H32BrN3O6 and a molecular weight of 646.54 g/mol. Its IUPAC name is 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide.

Molecular Properties

• Compound Name: 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide
• PubChem CID: 57395831
• Molecular Formula: C33H32BrN3O6
• Molecular Weight: 646.54 g/mol
• Exact Mass: 645.15
• IUPAC Name: 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide
• SMILES: COc1ccc2[nH]cc(CCNC(=O)CCOc3c(OC)ccc4cc5[n+](cc34)CCc3cc4c(cc3-5)OCO4)c2c1.[Br-]
• InChI: InChI=1S/C33H31N3O6.BrH/c1-38-23-4-5-27-24(15-23)22(17-35-27)7-10-34-32(37)9-12-40-33-26-18-36-11-8-21-14-30-31(42-19-41-30)16-25(21)28(36)13-20(26)3-6-29(33)39-2;/h3-6,13-18,35H,7-12,19H2,1-2H3;1H
• InChIKey: XAFMMPUWWKKXEA-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 94.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.54
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide?

The IUPAC name of 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide (CID 57395831) is 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide.

What is the SMILES notation for 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide?

The canonical SMILES for 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide is COc1ccc2[nH]cc(CCNC(=O)CCOc3c(OC)ccc4cc5[n+](cc34)CCc3cc4c(cc3-5)OCO4)c2c1.[Br-].

What is the InChIKey of 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide?

The InChIKey is XAFMMPUWWKKXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6.BrH/c1-38-23-4-5-27-24(15-23)22(17-35-27)7-10-34-32(37)9-12-40-33-26-18-36-11-8-21-14-30-31(42-19-41-30)16-25(21)28(36)13-20(26)3-6-29(33)39-2;/h3-6,13-18,35H,7-12,19H2,1-2H3;1H.

What are the key properties of 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide?

3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide has a molecular weight of 646.54 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide is sourced from PubChem (CID 57395831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).