2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate

C40H46ClN5O7 — CID 118722496

About 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate

2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate (PubChem CID 118722496) has the molecular formula C40H46ClN5O7 and a molecular weight of 744.29 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
• PubChem CID: 118722496
• Molecular Formula: C40H46ClN5O7
• Molecular Weight: 744.29 g/mol
• Exact Mass: 743.31
• IUPAC Name: 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
• SMILES: CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCOCCOC
• InChI: InChI=1S/C40H46ClN5O7/c1-4-52-33-23-30(13-10-26(33)12-15-34(47)53-21-20-51-19-18-50-3)44-39(49)40(16-7-17-40)45-38(48)28-11-14-31-32(22-28)46(2)36(35(31)27-8-5-6-9-27)37-42-24-29(41)25-43-37/h10-15,22-25,27H,4-9,16-21H2,1-3H3,(H,44,49)(H,45,48)/b15-12+
• InChIKey: SKJUHMNOWSITSE-NTCAYCPXSA-N
• XLogP: 6.86
• TPSA: 142.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.29
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?

The IUPAC name of 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate (CID 118722496) is 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate.

What is the SMILES notation for 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?

The canonical SMILES for 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCOCCOC.

What is the InChIKey of 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?

The InChIKey is SKJUHMNOWSITSE-NTCAYCPXSA-N. The full InChI is InChI=1S/C40H46ClN5O7/c1-4-52-33-23-30(13-10-26(33)12-15-34(47)53-21-20-51-19-18-50-3)44-39(49)40(16-7-17-40)45-38(48)28-11-14-31-32(22-28)46(2)36(35(31)27-8-5-6-9-27)37-42-24-29(41)25-43-37/h10-15,22-25,27H,4-9,16-21H2,1-3H3,(H,44,49)(H,45,48)/b15-12+.

What are the key properties of 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?

2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate has a molecular weight of 744.29 g/mol, XLogP of 6.86, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 118722496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).