N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide

C36H39Cl2N3O2 — CID 58967704

About N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide

N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide (PubChem CID 58967704) has the molecular formula C36H39Cl2N3O2 and a molecular weight of 616.63 g/mol. Its IUPAC name is N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide
• PubChem CID: 58967704
• Molecular Formula: C36H39Cl2N3O2
• Molecular Weight: 616.63 g/mol
• Exact Mass: 615.24
• IUPAC Name: N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide
• SMILES: CCc1cccc2c(C(=O)NCc3ccccc3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)c(Cl)c3)C4)c12
• InChI: InChI=1S/C36H39Cl2N3O2/c1-2-26-10-6-11-30-31(36(43)39-22-24-8-4-3-5-9-24)23-40(35(26)30)16-7-17-41-28-13-14-29(41)19-25(18-28)20-34(42)27-12-15-32(37)33(38)21-27/h3-6,8-12,15,21,23,25,28-29H,2,7,13-14,16-20,22H2,1H3,(H,39,43)/t25?,28-,29+
• InChIKey: JRQHRXOJVUZIPA-LNFXKIIUSA-N
• XLogP: 8.35
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide?

The IUPAC name of N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide (CID 58967704) is N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide.

What is the SMILES notation for N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide?

The canonical SMILES for N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide is CCc1cccc2c(C(=O)NCc3ccccc3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)c(Cl)c3)C4)c12.

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

The InChIKey is JRQHRXOJVUZIPA-LNFXKIIUSA-N. The full InChI is InChI=1S/C36H39Cl2N3O2/c1-2-26-10-6-11-30-31(36(43)39-22-24-8-4-3-5-9-24)23-40(35(26)30)16-7-17-41-28-13-14-29(41)19-25(18-28)20-34(42)27-12-15-32(37)33(38)21-27/h3-6,8-12,15,21,23,25,28-29H,2,7,13-14,16-20,22H2,1H3,(H,39,43)/t25?,28-,29+.

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

N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide has a molecular weight of 616.63 g/mol, XLogP of 8.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-ethylindole-3-carboxamide is sourced from PubChem (CID 58967704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).