16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene

C36H31N2O5+ — CID 70694033

IUPAC16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene
SMILESCOc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2cc4ccccc4[nH]2)cc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C36H31N2O5/c1-39-33-12-9-24-18-32-28-20-35-34(42-22-43-35)19-25(28)13-14-38(32)21-29(24)36(33)41-16-4-15-40-27-10-7-23(8-11-27)31-17-26-5-2-3-6-30(26)37-31/h2-3,5-12,17-21,37H,4,13-16,22H2,1H3/q+1
InChIKeyPEVGGKJDMNPGDS-UHFFFAOYSA-N
MW571.65 g/mol
LogP7.08
Rot. Bonds8

About 16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene

16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene (PubChem CID 70694033) has the molecular formula C36H31N2O5+ and a molecular weight of 571.65 g/mol. Its IUPAC name is 16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene.

Molecular Properties

Compound Name16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene
PubChem CID70694033
Molecular FormulaC36H31N2O5+
Molecular Weight571.65 g/mol
Exact Mass571.22
IUPAC Name16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene
SMILESCOc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2cc4ccccc4[nH]2)cc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C36H31N2O5/c1-39-33-12-9-24-18-32-28-20-35-34(42-22-43-35)19-25(28)13-14-38(32)21-29(24)36(33)41-16-4-15-40-27-10-7-23(8-11-27)31-17-26-5-2-3-6-30(26)37-31/h2-3,5-12,17-21,37H,4,13-16,22H2,1H3/q+1
InChIKeyPEVGGKJDMNPGDS-UHFFFAOYSA-N
XLogP7.08
TPSA65.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene?
The IUPAC name of 16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene (CID 70694033) is 16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene.
What is the SMILES notation for 16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene?
The canonical SMILES for 16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene is COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2cc4ccccc4[nH]2)cc1)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene?
The InChIKey is PEVGGKJDMNPGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N2O5/c1-39-33-12-9-24-18-32-28-20-35-34(42-22-43-35)19-25(28)13-14-38(32)21-29(24)36(33)41-16-4-15-40-27-10-7-23(8-11-27)31-17-26-5-2-3-6-30(26)37-31/h2-3,5-12,17-21,37H,4,13-16,22H2,1H3/q+1.
What are the key properties of 16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene?
16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene has a molecular weight of 571.65 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-[4-(1H-indol-2-yl)phenoxy]propoxy]-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-octaene is sourced from PubChem (CID 70694033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).