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

C42H48ClN7O6 — CID 118722487

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

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] (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 118722487) has the molecular formula C42H48ClN7O6 and a molecular weight of 782.34 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] (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-(4-methylpiperazin-1-yl)-2-oxoethyl] (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: 118722487
• Molecular Formula: C42H48ClN7O6
• Molecular Weight: 782.34 g/mol
• Exact Mass: 781.34
• IUPAC Name: [2-(4-methylpiperazin-1-yl)-2-oxoethyl] (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)OCC(=O)N1CCN(C)CC1
• InChI: InChI=1S/C42H48ClN7O6/c1-4-55-34-23-31(13-10-27(34)12-15-36(52)56-26-35(51)50-20-18-48(2)19-21-50)46-41(54)42(16-7-17-42)47-40(53)29-11-14-32-33(22-29)49(3)38(37(32)28-8-5-6-9-28)39-44-24-30(43)25-45-39/h10-15,22-25,28H,4-9,16-21,26H2,1-3H3,(H,46,54)(H,47,53)/b15-12+
• InChIKey: YVSBBNJJGIPDHM-NTCAYCPXSA-N
• XLogP: 5.97
• TPSA: 147.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.34
LogP ≤ 5	5.97
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] (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-(4-methylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate (CID 118722487) is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] (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-(4-methylpiperazin-1-yl)-2-oxoethyl] (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-(4-methylpiperazin-1-yl)-2-oxoethyl] (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)OCC(=O)N1CCN(C)CC1.

What is the InChIKey of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] (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 YVSBBNJJGIPDHM-NTCAYCPXSA-N. The full InChI is InChI=1S/C42H48ClN7O6/c1-4-55-34-23-31(13-10-27(34)12-15-36(52)56-26-35(51)50-20-18-48(2)19-21-50)46-41(54)42(16-7-17-42)47-40(53)29-11-14-32-33(22-29)49(3)38(37(32)28-8-5-6-9-28)39-44-24-30(43)25-45-39/h10-15,22-25,28H,4-9,16-21,26H2,1-3H3,(H,46,54)(H,47,53)/b15-12+.

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

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] (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 782.34 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] (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 118722487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).