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

C42H50ClN7O5 — CID 118722204

IUPAC2-(4-methylpiperazin-1-yl)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C42H50ClN7O5/c1-4-54-35-25-32(13-10-28(35)12-15-36(51)55-23-22-50-20-18-48(2)19-21-50)46-41(53)42(16-7-17-42)47-40(52)30-11-14-33-34(24-30)49(3)38(37(33)29-8-5-6-9-29)39-44-26-31(43)27-45-39/h10-15,24-27,29H,4-9,16-23H2,1-3H3,(H,46,53)(H,47,52)/b15-12+
InChIKeyZVPQXTXGWGZIEE-NTCAYCPXSA-N
MW768.36 g/mol
LogP6.44
Rot. Bonds13

About 2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 118722204) has the molecular formula C42H50ClN7O5 and a molecular weight of 768.36 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)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 Name2-(4-methylpiperazin-1-yl)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 CID118722204
Molecular FormulaC42H50ClN7O5
Molecular Weight768.36 g/mol
Exact Mass767.36
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C42H50ClN7O5/c1-4-54-35-25-32(13-10-28(35)12-15-36(51)55-23-22-50-20-18-48(2)19-21-50)46-41(53)42(16-7-17-42)47-40(52)30-11-14-33-34(24-30)49(3)38(37(33)29-8-5-6-9-29)39-44-26-31(43)27-45-39/h10-15,24-27,29H,4-9,16-23H2,1-3H3,(H,46,53)(H,47,52)/b15-12+
InChIKeyZVPQXTXGWGZIEE-NTCAYCPXSA-N
XLogP6.44
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.36
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 118722204) is 2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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)OCCN1CCN(C)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)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 ZVPQXTXGWGZIEE-NTCAYCPXSA-N. The full InChI is InChI=1S/C42H50ClN7O5/c1-4-54-35-25-32(13-10-28(35)12-15-36(51)55-23-22-50-20-18-48(2)19-21-50)46-41(53)42(16-7-17-42)47-40(52)30-11-14-33-34(24-30)49(3)38(37(33)29-8-5-6-9-29)39-44-26-31(43)27-45-39/h10-15,24-27,29H,4-9,16-23H2,1-3H3,(H,46,53)(H,47,52)/b15-12+.
What are the key properties of 2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 768.36 g/mol, XLogP of 6.44, 13 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)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 118722204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).