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

C41H48ClN5O5 — CID 118722492

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

hexyl (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 118722492) has the molecular formula C41H48ClN5O5 and a molecular weight of 726.32 g/mol. Its IUPAC name is hexyl (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: hexyl (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: 118722492
• Molecular Formula: C41H48ClN5O5
• Molecular Weight: 726.32 g/mol
• Exact Mass: 725.33
• IUPAC Name: hexyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
• SMILES: CCCCCCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC
• InChI: InChI=1S/C41H48ClN5O5/c1-4-6-7-10-22-52-35(48)19-16-27-14-17-31(24-34(27)51-5-2)45-40(50)41(20-11-21-41)46-39(49)29-15-18-32-33(23-29)47(3)37(36(32)28-12-8-9-13-28)38-43-25-30(42)26-44-38/h14-19,23-26,28H,4-13,20-22H2,1-3H3,(H,45,50)(H,46,49)/b19-16+
• InChIKey: QIGGQODFFQVCBK-KNTRCKAVSA-N
• XLogP: 8.77
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.32
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 hexyl (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 hexyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate (CID 118722492) is hexyl (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 hexyl (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 hexyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate is CCCCCCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC.

What is the InChIKey of hexyl (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 QIGGQODFFQVCBK-KNTRCKAVSA-N. The full InChI is InChI=1S/C41H48ClN5O5/c1-4-6-7-10-22-52-35(48)19-16-27-14-17-31(24-34(27)51-5-2)45-40(50)41(20-11-21-41)46-39(49)29-15-18-32-33(23-29)47(3)37(36(32)28-12-8-9-13-28)38-43-25-30(42)26-44-38/h14-19,23-26,28H,4-13,20-22H2,1-3H3,(H,45,50)(H,46,49)/b19-16+.

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

hexyl (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 726.32 g/mol, XLogP of 8.77, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (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 118722492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).