1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

C36H42ClN3O2 — CID 58967543

IUPAC1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CC(CCc3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C36H42ClN3O2/c1-25-6-3-7-28(20-25)23-38-36(41)33-24-39(35-32(33)8-4-9-34(35)42-2)18-5-19-40-30-16-17-31(40)22-27(21-30)11-10-26-12-14-29(37)15-13-26/h3-4,6-9,12-15,20,24,27,30-31H,5,10-11,16-19,21-23H2,1-2H3,(H,38,41)
InChIKeyRJXCMSNUTATKIY-UHFFFAOYSA-N
MW584.20 g/mol
LogP7.81
Rot. Bonds11

About 1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58967543) has the molecular formula C36H42ClN3O2 and a molecular weight of 584.20 g/mol. Its IUPAC name is 1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58967543
Molecular FormulaC36H42ClN3O2
Molecular Weight584.20 g/mol
Exact Mass583.30
IUPAC Name1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CC(CCc3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C36H42ClN3O2/c1-25-6-3-7-28(20-25)23-38-36(41)33-24-39(35-32(33)8-4-9-34(35)42-2)18-5-19-40-30-16-17-31(40)22-27(21-30)11-10-26-12-14-29(37)15-13-26/h3-4,6-9,12-15,20,24,27,30-31H,5,10-11,16-19,21-23H2,1-2H3,(H,38,41)
InChIKeyRJXCMSNUTATKIY-UHFFFAOYSA-N
XLogP7.81
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.20
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (CID 58967543) is 1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CC(CCc3ccc(Cl)cc3)C4)c12.
What is the InChIKey of 1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is RJXCMSNUTATKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN3O2/c1-25-6-3-7-28(20-25)23-38-36(41)33-24-39(35-32(33)8-4-9-34(35)42-2)18-5-19-40-30-16-17-31(40)22-27(21-30)11-10-26-12-14-29(37)15-13-26/h3-4,6-9,12-15,20,24,27,30-31H,5,10-11,16-19,21-23H2,1-2H3,(H,38,41).
What are the key properties of 1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 584.20 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58967543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).