21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene

C31H29N2O4+ — CID 66842462

About 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene

21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene (PubChem CID 66842462) has the molecular formula C31H29N2O4+ and a molecular weight of 493.58 g/mol. Its IUPAC name is 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene.

Molecular Properties

• Compound Name: 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene
• PubChem CID: 66842462
• Molecular Formula: C31H29N2O4+
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.21
• IUPAC Name: 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene
• SMILES: COc1ccc2c(CCCc3cc4ccccc4[nH]3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C31H29N2O4/c1-34-27-11-10-22-23(8-5-7-21-14-20-6-3-4-9-26(20)32-21)30-24-16-29-28(36-18-37-29)15-19(24)12-13-33(30)17-25(22)31(27)35-2/h3-4,6,9-11,14-17,32H,5,7-8,12-13,18H2,1-2H3/q+1
• InChIKey: UCOVAGIYYPSBDC-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 56.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene?

The IUPAC name of 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene (CID 66842462) is 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene.

What is the SMILES notation for 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene?

The canonical SMILES for 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene is COc1ccc2c(CCCc3cc4ccccc4[nH]3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene?

The InChIKey is UCOVAGIYYPSBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2O4/c1-34-27-11-10-22-23(8-5-7-21-14-20-6-3-4-9-26(20)32-21)30-24-16-29-28(36-18-37-29)15-19(24)12-13-33(30)17-25(22)31(27)35-2/h3-4,6,9-11,14-17,32H,5,7-8,12-13,18H2,1-2H3/q+1.

What are the key properties of 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene?

21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene has a molecular weight of 493.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-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-octaene is sourced from PubChem (CID 66842462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).