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

C38H44ClN3O3 — CID 58968195

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

1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968195) has the molecular formula C38H44ClN3O3 and a molecular weight of 626.24 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-methylphenyl)methyl]-7-propan-2-yloxyindole-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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
• PubChem CID: 58968195
• Molecular Formula: C38H44ClN3O3
• Molecular Weight: 626.24 g/mol
• Exact Mass: 625.31
• IUPAC Name: 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
• SMILES: Cc1cccc(CNC(=O)c2cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)cc3)C4)c3c(OC(C)C)cccc23)c1
• InChI: InChI=1S/C38H44ClN3O3/c1-25(2)45-36-10-5-9-33-34(38(44)40-23-27-8-4-7-26(3)19-27)24-41(37(33)36)17-6-18-42-31-15-16-32(42)21-28(20-31)22-35(43)29-11-13-30(39)14-12-29/h4-5,7-14,19,24-25,28,31-32H,6,15-18,20-23H2,1-3H3,(H,40,44)/t28?,31-,32+
• InChIKey: VEHXKYVUJLEPCP-VYOYXZHNSA-N
• XLogP: 8.23
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.24
LogP ≤ 5	8.23
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-methylphenyl)methyl]-7-propan-2-yloxyindole-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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968195) is 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-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-methylphenyl)methyl]-7-propan-2-yloxyindole-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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is Cc1cccc(CNC(=O)c2cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)cc3)C4)c3c(OC(C)C)cccc23)c1.

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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?

The InChIKey is VEHXKYVUJLEPCP-VYOYXZHNSA-N. The full InChI is InChI=1S/C38H44ClN3O3/c1-25(2)45-36-10-5-9-33-34(38(44)40-23-27-8-4-7-26(3)19-27)24-41(37(33)36)17-6-18-42-31-15-16-32(42)21-28(20-31)22-35(43)29-11-13-30(39)14-12-29/h4-5,7-14,19,24-25,28,31-32H,6,15-18,20-23H2,1-3H3,(H,40,44)/t28?,31-,32+.

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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?

1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 626.24 g/mol, XLogP of 8.23, 12 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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58968195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).