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

C41H47ClN6O6 — CID 118722202

IUPAC2-morpholin-4-ylethyl (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)OCCN1CCOCC1
InChIInChI=1S/C41H47ClN6O6/c1-3-53-34-24-31(12-9-27(34)11-14-35(49)54-22-19-48-17-20-52-21-18-48)45-40(51)41(15-6-16-41)46-39(50)29-10-13-32-33(23-29)47(2)37(36(32)28-7-4-5-8-28)38-43-25-30(42)26-44-38/h9-14,23-26,28H,3-8,15-22H2,1-2H3,(H,45,51)(H,46,50)/b14-11+
InChIKeyHFNUPRAUBOYISL-SDNWHVSQSA-N
MW755.32 g/mol
LogP6.52
Rot. Bonds13

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

2-morpholin-4-ylethyl (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 118722202) has the molecular formula C41H47ClN6O6 and a molecular weight of 755.32 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (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-morpholin-4-ylethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
PubChem CID118722202
Molecular FormulaC41H47ClN6O6
Molecular Weight755.32 g/mol
Exact Mass754.32
IUPAC Name2-morpholin-4-ylethyl (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)OCCN1CCOCC1
InChIInChI=1S/C41H47ClN6O6/c1-3-53-34-24-31(12-9-27(34)11-14-35(49)54-22-19-48-17-20-52-21-18-48)45-40(51)41(15-6-16-41)46-39(50)29-10-13-32-33(23-29)47(2)37(36(32)28-7-4-5-8-28)38-43-25-30(42)26-44-38/h9-14,23-26,28H,3-8,15-22H2,1-2H3,(H,45,51)(H,46,50)/b14-11+
InChIKeyHFNUPRAUBOYISL-SDNWHVSQSA-N
XLogP6.52
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.32
LogP ≤ 56.52
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-morpholin-4-ylethyl (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-morpholin-4-ylethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate (CID 118722202) is 2-morpholin-4-ylethyl (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-morpholin-4-ylethyl (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-morpholin-4-ylethyl (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)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl (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 HFNUPRAUBOYISL-SDNWHVSQSA-N. The full InChI is InChI=1S/C41H47ClN6O6/c1-3-53-34-24-31(12-9-27(34)11-14-35(49)54-22-19-48-17-20-52-21-18-48)45-40(51)41(15-6-16-41)46-39(50)29-10-13-32-33(23-29)47(2)37(36(32)28-7-4-5-8-28)38-43-25-30(42)26-44-38/h9-14,23-26,28H,3-8,15-22H2,1-2H3,(H,45,51)(H,46,50)/b14-11+.
What are the key properties of 2-morpholin-4-ylethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
2-morpholin-4-ylethyl (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 755.32 g/mol, XLogP of 6.52, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (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 118722202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).