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

C35H41FN4O3 — CID 58968366

IUPAC1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c12
InChIInChI=1S/C35H41FN4O3/c1-25-7-3-4-8-26(25)21-37-35(41)32-24-40(34-31(32)9-5-10-33(34)42-2)18-6-17-38-22-29-14-13-28(38)23-39(29)19-20-43-30-15-11-27(36)12-16-30/h3-5,7-12,15-16,24,28-29H,6,13-14,17-23H2,1-2H3,(H,37,41)/t28-,29-/m1/s1
InChIKeyQCDHDLQNCZXDTA-FQLXRVMXSA-N
MW584.74 g/mol
LogP5.65
Rot. Bonds12

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

1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58968366) has the molecular formula C35H41FN4O3 and a molecular weight of 584.74 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]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58968366
Molecular FormulaC35H41FN4O3
Molecular Weight584.74 g/mol
Exact Mass584.32
IUPAC Name1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c12
InChIInChI=1S/C35H41FN4O3/c1-25-7-3-4-8-26(25)21-37-35(41)32-24-40(34-31(32)9-5-10-33(34)42-2)18-6-17-38-22-29-14-13-28(38)23-39(29)19-20-43-30-15-11-27(36)12-16-30/h3-5,7-12,15-16,24,28-29H,6,13-14,17-23H2,1-2H3,(H,37,41)/t28-,29-/m1/s1
InChIKeyQCDHDLQNCZXDTA-FQLXRVMXSA-N
XLogP5.65
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 55.65
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]-7-methoxy-N-[(2-methylphenyl)methyl]indole-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]-7-methoxy-N-[(2-methylphenyl)methyl]indole-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]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide (CID 58968366) is 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-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]-7-methoxy-N-[(2-methylphenyl)methyl]indole-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]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3ccccc3C)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]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is QCDHDLQNCZXDTA-FQLXRVMXSA-N. The full InChI is InChI=1S/C35H41FN4O3/c1-25-7-3-4-8-26(25)21-37-35(41)32-24-40(34-31(32)9-5-10-33(34)42-2)18-6-17-38-22-29-14-13-28(38)23-39(29)19-20-43-30-15-11-27(36)12-16-30/h3-5,7-12,15-16,24,28-29H,6,13-14,17-23H2,1-2H3,(H,37,41)/t28-,29-/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]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 5.65, 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]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58968366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).