16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C29H26N2O4 — CID 102259135

About 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 102259135) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

• Compound Name: 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• PubChem CID: 102259135
• Molecular Formula: C29H26N2O4
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.19
• IUPAC Name: 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• SMILES: COc1ccc2c(c1OC)C(n1cc(C)c3ccccc31)N1CCc3cc4c(cc3C1=C2)OCO4
• InChI: InChI=1S/C29H26N2O4/c1-17-15-31(22-7-5-4-6-20(17)22)29-27-19(8-9-24(32-2)28(27)33-3)12-23-21-14-26-25(34-16-35-26)13-18(21)10-11-30(23)29/h4-9,12-15,29H,10-11,16H2,1-3H3
• InChIKey: UGHTYVFXQVEJDF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 45.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The IUPAC name of 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 102259135) is 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

What is the SMILES notation for 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The canonical SMILES for 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is COc1ccc2c(c1OC)C(n1cc(C)c3ccccc31)N1CCc3cc4c(cc3C1=C2)OCO4.

What is the InChIKey of 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The InChIKey is UGHTYVFXQVEJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-17-15-31(22-7-5-4-6-20(17)22)29-27-19(8-9-24(32-2)28(27)33-3)12-23-21-14-26-25(34-16-35-26)13-18(21)10-11-30(23)29/h4-9,12-15,29H,10-11,16H2,1-3H3.

What are the key properties of 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 466.54 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 102259135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).