1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane

C39H49ClN4O3 — CID 143502866

About 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane

1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane (PubChem CID 143502866) has the molecular formula C39H49ClN4O3 and a molecular weight of 657.30 g/mol. Its IUPAC name is 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane
• PubChem CID: 143502866
• Molecular Formula: C39H49ClN4O3
• Molecular Weight: 657.30 g/mol
• Exact Mass: 656.35
• IUPAC Name: 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane
• SMILES: CC.Cc1cccc(CNC(=O)c2cn(CCCN3C4CCC3CN(CC(=O)c3ccc(Cl)cc3)C4)c3c(OC(C)C)cccc23)c1
• InChI: InChI=1S/C37H43ClN4O3.C2H6/c1-25(2)45-35-10-5-9-32-33(37(44)39-20-27-8-4-7-26(3)19-27)23-41(36(32)35)17-6-18-42-30-15-16-31(42)22-40(21-30)24-34(43)28-11-13-29(38)14-12-28;1-2/h4-5,7-14,19,23,25,30-31H,6,15-18,20-22,24H2,1-3H3,(H,39,44);1-2H3
• InChIKey: SPANNGZFTLHXNN-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.30
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane?

The IUPAC name of 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane (CID 143502866) is 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane.

What is the SMILES notation for 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane?

The canonical SMILES for 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane is CC.Cc1cccc(CNC(=O)c2cn(CCCN3C4CCC3CN(CC(=O)c3ccc(Cl)cc3)C4)c3c(OC(C)C)cccc23)c1.

What is the InChIKey of 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane?

The InChIKey is SPANNGZFTLHXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN4O3.C2H6/c1-25(2)45-35-10-5-9-32-33(37(44)39-20-27-8-4-7-26(3)19-27)23-41(36(32)35)17-6-18-42-30-15-16-31(42)22-40(21-30)24-34(43)28-11-13-29(38)14-12-28;1-2/h4-5,7-14,19,23,25,30-31H,6,15-18,20-22,24H2,1-3H3,(H,39,44);1-2H3.

What are the key properties of 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane?

1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane has a molecular weight of 657.30 g/mol, XLogP of 7.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane is sourced from PubChem (CID 143502866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).