1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

C34H38F2N4O3 — CID 58968122

IUPAC1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c12
InChIInChI=1S/C34H38F2N4O3/c1-42-32-8-3-7-30-31(34(41)37-20-24-5-2-6-26(36)19-24)23-40(33(30)32)16-4-15-38-21-28-12-11-27(38)22-39(28)17-18-43-29-13-9-25(35)10-14-29/h2-3,5-10,13-14,19,23,27-28H,4,11-12,15-18,20-22H2,1H3,(H,37,41)/t27-,28-/m1/s1
InChIKeyGHQXBQAXQBJNEX-VSGBNLITSA-N
MW588.70 g/mol
LogP5.48
Rot. Bonds12

About 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58968122) has the molecular formula C34H38F2N4O3 and a molecular weight of 588.70 g/mol. Its IUPAC name is 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58968122
Molecular FormulaC34H38F2N4O3
Molecular Weight588.70 g/mol
Exact Mass588.29
IUPAC Name1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c12
InChIInChI=1S/C34H38F2N4O3/c1-42-32-8-3-7-30-31(34(41)37-20-24-5-2-6-26(36)19-24)23-40(33(30)32)16-4-15-38-21-28-12-11-27(38)22-39(28)17-18-43-29-13-9-25(35)10-14-29/h2-3,5-10,13-14,19,23,27-28H,4,11-12,15-18,20-22H2,1H3,(H,37,41)/t27-,28-/m1/s1
InChIKeyGHQXBQAXQBJNEX-VSGBNLITSA-N
XLogP5.48
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58968122) is 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c12.
What is the InChIKey of 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is GHQXBQAXQBJNEX-VSGBNLITSA-N. The full InChI is InChI=1S/C34H38F2N4O3/c1-42-32-8-3-7-30-31(34(41)37-20-24-5-2-6-26(36)19-24)23-40(33(30)32)16-4-15-38-21-28-12-11-27(38)22-39(28)17-18-43-29-13-9-25(35)10-14-29/h2-3,5-10,13-14,19,23,27-28H,4,11-12,15-18,20-22H2,1H3,(H,37,41)/t27-,28-/m1/s1.
What are the key properties of 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 588.70 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58968122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).