1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide

C39H49Cl2N3O3 — CID 143502510

About 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide

1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide (PubChem CID 143502510) has the molecular formula C39H49Cl2N3O3 and a molecular weight of 678.75 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide.

Molecular Properties

• Compound Name: 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide
• PubChem CID: 143502510
• Molecular Formula: C39H49Cl2N3O3
• Molecular Weight: 678.75 g/mol
• Exact Mass: 677.32
• IUPAC Name: 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide
• SMILES: CC.COc1cccc2c(C)cn(CCCN3C4CCC3CC(CC(=O)c3cc(Cl)cc(Cl)c3)C4)c12.Cc1cccc(CNC=O)c1
• InChI: InChI=1S/C28H32Cl2N2O2.C9H11NO.C2H6/c1-18-17-31(28-25(18)5-3-6-27(28)34-2)9-4-10-32-23-7-8-24(32)12-19(11-23)13-26(33)20-14-21(29)16-22(30)15-20;1-8-3-2-4-9(5-8)6-10-7-11;1-2/h3,5-6,14-17,19,23-24H,4,7-13H2,1-2H3;2-5,7H,6H2,1H3,(H,10,11);1-2H3
• InChIKey: IHEXEXIKSAHEQH-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.75
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide?

The IUPAC name of 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide (CID 143502510) is 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide.

What is the SMILES notation for 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide?

The canonical SMILES for 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide is CC.COc1cccc2c(C)cn(CCCN3C4CCC3CC(CC(=O)c3cc(Cl)cc(Cl)c3)C4)c12.Cc1cccc(CNC=O)c1.

What is the InChIKey of 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide?

The InChIKey is IHEXEXIKSAHEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O2.C9H11NO.C2H6/c1-18-17-31(28-25(18)5-3-6-27(28)34-2)9-4-10-32-23-7-8-24(32)12-19(11-23)13-26(33)20-14-21(29)16-22(30)15-20;1-8-3-2-4-9(5-8)6-10-7-11;1-2/h3,5-6,14-17,19,23-24H,4,7-13H2,1-2H3;2-5,7H,6H2,1H3,(H,10,11);1-2H3.

What are the key properties of 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide?

1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide has a molecular weight of 678.75 g/mol, XLogP of 9.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide is sourced from PubChem (CID 143502510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).