1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

C35H37ClFN3O3 — CID 58967930

About 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967930) has the molecular formula C35H37ClFN3O3 and a molecular weight of 602.15 g/mol. Its IUPAC name is 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
• PubChem CID: 58967930
• Molecular Formula: C35H37ClFN3O3
• Molecular Weight: 602.15 g/mol
• Exact Mass: 601.25
• IUPAC Name: 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
• SMILES: COc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)cc3)C4)c12
• InChI: InChI=1S/C35H37ClFN3O3/c1-43-33-8-3-7-30-31(35(42)38-21-23-5-2-6-27(37)17-23)22-39(34(30)33)15-4-16-40-28-13-14-29(40)19-24(18-28)20-32(41)25-9-11-26(36)12-10-25/h2-3,5-12,17,22,24,28-29H,4,13-16,18-21H2,1H3,(H,38,42)/t24?,28-,29+
• InChIKey: RYCHOVWPBUDOJI-OIZMSHKYSA-N
• XLogP: 7.28
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.15
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-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-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58967930) is 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-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-[(1R,5S)-3-[2-(4-chlorophenyl)-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-[(1R,5S)-3-[2-(4-chlorophenyl)-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(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)cc3)C4)c12.

What is the InChIKey of 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?

The InChIKey is RYCHOVWPBUDOJI-OIZMSHKYSA-N. The full InChI is InChI=1S/C35H37ClFN3O3/c1-43-33-8-3-7-30-31(35(42)38-21-23-5-2-6-27(37)17-23)22-39(34(30)33)15-4-16-40-28-13-14-29(40)19-24(18-28)20-32(41)25-9-11-26(36)12-10-25/h2-3,5-12,17,22,24,28-29H,4,13-16,18-21H2,1H3,(H,38,42)/t24?,28-,29+.

What are the key properties of 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?

1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 602.15 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).