N-[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]propyl]-1H-indole-2-carboxamide bromide

C31H28BrN3O5 — CID 70683424

IUPACN-[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]propyl]-1H-indole-2-carboxamide bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCNC(=O)c1cc2ccccc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C31H27N3O5.BrH/c1-36-27-8-7-19-14-26-22-16-29-28(38-18-39-29)15-20(22)9-11-34(26)17-23(19)30(27)37-12-4-10-32-31(35)25-13-21-5-2-3-6-24(21)33-25;/h2-3,5-8,13-17H,4,9-12,18H2,1H3,(H-,32,33,35);1H
InChIKeyVZYYTSPGURHZIW-UHFFFAOYSA-N
MW602.49 g/mol
LogP1.77
Rot. Bonds7

About N-[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]propyl]-1H-indole-2-carboxamide bromide

N-[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]propyl]-1H-indole-2-carboxamide bromide (PubChem CID 70683424) has the molecular formula C31H28BrN3O5 and a molecular weight of 602.49 g/mol. Its IUPAC name is N-[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]propyl]-1H-indole-2-carboxamide bromide.

Molecular Properties

Compound NameN-[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]propyl]-1H-indole-2-carboxamide bromide
PubChem CID70683424
Molecular FormulaC31H28BrN3O5
Molecular Weight602.49 g/mol
Exact Mass601.12
IUPAC NameN-[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]propyl]-1H-indole-2-carboxamide bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCNC(=O)c1cc2ccccc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C31H27N3O5.BrH/c1-36-27-8-7-19-14-26-22-16-29-28(38-18-39-29)15-20(22)9-11-34(26)17-23(19)30(27)37-12-4-10-32-31(35)25-13-21-5-2-3-6-24(21)33-25;/h2-3,5-8,13-17H,4,9-12,18H2,1H3,(H-,32,33,35);1H
InChIKeyVZYYTSPGURHZIW-UHFFFAOYSA-N
XLogP1.77
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.49
LogP ≤ 51.77
H-Bond Donors ≤ 52
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 N-[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]propyl]-1H-indole-2-carboxamide bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]propyl]-1H-indole-2-carboxamide bromide?
The IUPAC name of N-[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]propyl]-1H-indole-2-carboxamide bromide (CID 70683424) is N-[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]propyl]-1H-indole-2-carboxamide bromide.
What is the SMILES notation for N-[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]propyl]-1H-indole-2-carboxamide bromide?
The canonical SMILES for N-[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]propyl]-1H-indole-2-carboxamide bromide is COc1ccc2cc3[n+](cc2c1OCCCNC(=O)c1cc2ccccc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of N-[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]propyl]-1H-indole-2-carboxamide bromide?
The InChIKey is VZYYTSPGURHZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5.BrH/c1-36-27-8-7-19-14-26-22-16-29-28(38-18-39-29)15-20(22)9-11-34(26)17-23(19)30(27)37-12-4-10-32-31(35)25-13-21-5-2-3-6-24(21)33-25;/h2-3,5-8,13-17H,4,9-12,18H2,1H3,(H-,32,33,35);1H.
What are the key properties of N-[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]propyl]-1H-indole-2-carboxamide bromide?
N-[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]propyl]-1H-indole-2-carboxamide bromide has a molecular weight of 602.49 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]propyl]-1H-indole-2-carboxamide bromide is sourced from PubChem (CID 70683424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).