1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

C36H39ClFN3O3 — CID 143502481

IUPAC1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C4CCC3CC(CC(=O)c3ccc(Cl)c(C)c3)C4)c12
InChIInChI=1S/C36H39ClFN3O3/c1-23-16-26(10-13-32(23)37)33(42)20-25-18-28-11-12-29(19-25)41(28)15-5-14-40-22-31(30-8-4-9-34(44-2)35(30)40)36(43)39-21-24-6-3-7-27(38)17-24/h3-4,6-10,13,16-17,22,25,28-29H,5,11-12,14-15,18-21H2,1-2H3,(H,39,43)
InChIKeyWSQMNOAKFVVBKC-UHFFFAOYSA-N
MW616.18 g/mol
LogP7.59
Rot. Bonds11

About 1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 143502481) has the molecular formula C36H39ClFN3O3 and a molecular weight of 616.18 g/mol. Its IUPAC name is 1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID143502481
Molecular FormulaC36H39ClFN3O3
Molecular Weight616.18 g/mol
Exact Mass615.27
IUPAC Name1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C4CCC3CC(CC(=O)c3ccc(Cl)c(C)c3)C4)c12
InChIInChI=1S/C36H39ClFN3O3/c1-23-16-26(10-13-32(23)37)33(42)20-25-18-28-11-12-29(19-25)41(28)15-5-14-40-22-31(30-8-4-9-34(44-2)35(30)40)36(43)39-21-24-6-3-7-27(38)17-24/h3-4,6-10,13,16-17,22,25,28-29H,5,11-12,14-15,18-21H2,1-2H3,(H,39,43)
InChIKeyWSQMNOAKFVVBKC-UHFFFAOYSA-N
XLogP7.59
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.18
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-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-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 143502481) is 1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C4CCC3CC(CC(=O)c3ccc(Cl)c(C)c3)C4)c12.
What is the InChIKey of 1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is WSQMNOAKFVVBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClFN3O3/c1-23-16-26(10-13-32(23)37)33(42)20-25-18-28-11-12-29(19-25)41(28)15-5-14-40-22-31(30-8-4-9-34(44-2)35(30)40)36(43)39-21-24-6-3-7-27(38)17-24/h3-4,6-10,13,16-17,22,25,28-29H,5,11-12,14-15,18-21H2,1-2H3,(H,39,43).
What are the key properties of 1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 616.18 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 143502481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).