[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate

C41H46ClN5O7 — CID 118722498

About [(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate

[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 118722498) has the molecular formula C41H46ClN5O7 and a molecular weight of 756.30 g/mol. Its IUPAC name is [(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 118722498
• Molecular Formula: C41H46ClN5O7
• Molecular Weight: 756.30 g/mol
• Exact Mass: 755.31
• IUPAC Name: [(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C41H46ClN5O7/c1-6-52-32-21-29(15-12-25(32)14-17-33(48)53-24-54-39(51)40(2,3)4)45-38(50)41(18-9-19-41)46-37(49)27-13-16-30-31(20-27)47(5)35(34(30)26-10-7-8-11-26)36-43-22-28(42)23-44-36/h12-17,20-23,26H,6-11,18-19,24H2,1-5H3,(H,45,50)(H,46,49)/b17-14+
• InChIKey: IJSAXROCHLXGPQ-SAPNQHFASA-N
• XLogP: 7.74
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.30
LogP ≤ 5	7.74
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate (CID 118722498) is [(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of [(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is IJSAXROCHLXGPQ-SAPNQHFASA-N. The full InChI is InChI=1S/C41H46ClN5O7/c1-6-52-32-21-29(15-12-25(32)14-17-33(48)53-24-54-39(51)40(2,3)4)45-38(50)41(18-9-19-41)46-37(49)27-13-16-30-31(20-27)47(5)35(34(30)26-10-7-8-11-26)36-43-22-28(42)23-44-36/h12-17,20-23,26H,6-11,18-19,24H2,1-5H3,(H,45,50)(H,46,49)/b17-14+.

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

[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 756.30 g/mol, XLogP of 7.74, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118722498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).