ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

C41H52ClN5O6S — CID 142591671

About ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 142591671) has the molecular formula C41H52ClN5O6S and a molecular weight of 778.42 g/mol. Its IUPAC name is ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• PubChem CID: 142591671
• Molecular Formula: C41H52ClN5O6S
• Molecular Weight: 778.42 g/mol
• Exact Mass: 777.33
• IUPAC Name: ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(CN(CCCN4CCOCC4)S(=O)(=O)CCCCl)nn(C)c3CC)cccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C41H52ClN5O6S/c1-4-36-38(35(44-45(36)3)29-47(54(49,50)28-11-20-42)22-12-21-46-23-26-51-27-24-46)34-17-9-16-32-33(40(43-39(32)34)41(48)52-5-2)18-10-25-53-37-19-8-14-30-13-6-7-15-31(30)37/h6-9,13-17,19,43H,4-5,10-12,18,20-29H2,1-3H3
• InChIKey: XHXZPPTXJWXWNM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 118.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.42
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The IUPAC name of ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 142591671) is ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(CN(CCCN4CCOCC4)S(=O)(=O)CCCCl)nn(C)c3CC)cccc2c1CCCOc1cccc2ccccc12.

What is the InChIKey of ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The InChIKey is XHXZPPTXJWXWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52ClN5O6S/c1-4-36-38(35(44-45(36)3)29-47(54(49,50)28-11-20-42)22-12-21-46-23-26-51-27-24-46)34-17-9-16-32-33(40(43-39(32)34)41(48)52-5-2)18-10-25-53-37-19-8-14-30-13-6-7-15-31(30)37/h6-9,13-17,19,43H,4-5,10-12,18,20-29H2,1-3H3.

What are the key properties of ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 778.42 g/mol, XLogP of 6.96, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 142591671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).