ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane

C40H52BrN5O4 — CID 167669183

About ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane

ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane (PubChem CID 167669183) has the molecular formula C40H52BrN5O4 and a molecular weight of 746.79 g/mol. Its IUPAC name is ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane.

Molecular Properties

• Compound Name: ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane
• PubChem CID: 167669183
• Molecular Formula: C40H52BrN5O4
• Molecular Weight: 746.79 g/mol
• Exact Mass: 745.32
• IUPAC Name: ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane
• SMILES: C.CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(CBr)nn(CCN4CCOCC4)c3C)c2n1CCCNC
• InChI: InChI=1S/C39H48BrN5O4.CH4/c1-4-48-39(46)38-32(16-9-24-49-35-17-7-12-29-11-5-6-13-30(29)35)31-14-8-15-33(37(31)44(38)19-10-18-41-3)36-28(2)45(42-34(36)27-40)21-20-43-22-25-47-26-23-43;/h5-8,11-15,17,41H,4,9-10,16,18-27H2,1-3H3;1H4
• InChIKey: TVUAMIGJRZZMIR-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 82.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.79
LogP ≤ 5	7.63
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-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane?

The IUPAC name of ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane (CID 167669183) is ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane.

What is the SMILES notation for ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane?

The canonical SMILES for ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane is C.CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(CBr)nn(CCN4CCOCC4)c3C)c2n1CCCNC.

What is the InChIKey of ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane?

The InChIKey is TVUAMIGJRZZMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48BrN5O4.CH4/c1-4-48-39(46)38-32(16-9-24-49-35-17-7-12-29-11-5-6-13-30(29)35)31-14-8-15-33(37(31)44(38)19-10-18-41-3)36-28(2)45(42-34(36)27-40)21-20-43-22-25-47-26-23-43;/h5-8,11-15,17,41H,4,9-10,16,18-27H2,1-3H3;1H4.

What are the key properties of ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane?

ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane has a molecular weight of 746.79 g/mol, XLogP of 7.63, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane is sourced from PubChem (CID 167669183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).