(E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

C35H36BrN5O5 — CID 118720679

About (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (PubChem CID 118720679) has the molecular formula C35H36BrN5O5 and a molecular weight of 686.61 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
• PubChem CID: 118720679
• Molecular Formula: C35H36BrN5O5
• Molecular Weight: 686.61 g/mol
• Exact Mass: 685.19
• IUPAC Name: (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
• SMILES: CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C35H36BrN5O5/c1-3-46-28-18-25(12-9-21(28)11-14-29(42)43)39-34(45)35(15-6-16-35)40-33(44)23-10-13-26-27(17-23)41(2)31(30(26)22-7-4-5-8-22)32-37-19-24(36)20-38-32/h9-14,17-20,22H,3-8,15-16H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b14-11+
• InChIKey: UHZIGOYVOWKUTR-SDNWHVSQSA-N
• XLogP: 6.84
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.61
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (CID 118720679) is (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The InChIKey is UHZIGOYVOWKUTR-SDNWHVSQSA-N. The full InChI is InChI=1S/C35H36BrN5O5/c1-3-46-28-18-25(12-9-21(28)11-14-29(42)43)39-34(45)35(15-6-16-35)40-33(44)23-10-13-26-27(17-23)41(2)31(30(26)22-7-4-5-8-22)32-37-19-24(36)20-38-32/h9-14,17-20,22H,3-8,15-16H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b14-11+.

What are the key properties of (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

(E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 686.61 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 118720679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).