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

C39H45ClN6O5 — CID 118722201

IUPAC2-(dimethylamino)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)OCCN(C)C
InChIInChI=1S/C39H45ClN6O5/c1-5-50-32-22-29(14-11-25(32)13-16-33(47)51-20-19-45(2)3)43-38(49)39(17-8-18-39)44-37(48)27-12-15-30-31(21-27)46(4)35(34(30)26-9-6-7-10-26)36-41-23-28(40)24-42-36/h11-16,21-24,26H,5-10,17-20H2,1-4H3,(H,43,49)(H,44,48)/b16-13+
InChIKeyJPCDVDVGKUAZHS-DTQAZKPQSA-N
MW713.28 g/mol
LogP6.75
Rot. Bonds13

About 2-(dimethylamino)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-(dimethylamino)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 118722201) has the molecular formula C39H45ClN6O5 and a molecular weight of 713.28 g/mol. Its IUPAC name is 2-(dimethylamino)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-(dimethylamino)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 CID118722201
Molecular FormulaC39H45ClN6O5
Molecular Weight713.28 g/mol
Exact Mass712.31
IUPAC Name2-(dimethylamino)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)OCCN(C)C
InChIInChI=1S/C39H45ClN6O5/c1-5-50-32-22-29(14-11-25(32)13-16-33(47)51-20-19-45(2)3)43-38(49)39(17-8-18-39)44-37(48)27-12-15-30-31(21-27)46(4)35(34(30)26-9-6-7-10-26)36-41-23-28(40)24-42-36/h11-16,21-24,26H,5-10,17-20H2,1-4H3,(H,43,49)(H,44,48)/b16-13+
InChIKeyJPCDVDVGKUAZHS-DTQAZKPQSA-N
XLogP6.75
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.28
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(dimethylamino)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-(dimethylamino)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 118722201) is 2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)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 JPCDVDVGKUAZHS-DTQAZKPQSA-N. The full InChI is InChI=1S/C39H45ClN6O5/c1-5-50-32-22-29(14-11-25(32)13-16-33(47)51-20-19-45(2)3)43-38(49)39(17-8-18-39)44-37(48)27-12-15-30-31(21-27)46(4)35(34(30)26-9-6-7-10-26)36-41-23-28(40)24-42-36/h11-16,21-24,26H,5-10,17-20H2,1-4H3,(H,43,49)(H,44,48)/b16-13+.
What are the key properties of 2-(dimethylamino)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-(dimethylamino)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 713.28 g/mol, XLogP of 6.75, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)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 118722201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).