(E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

C35H37ClN6O5 — CID 118731201

About (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731201) has the molecular formula C35H37ClN6O5 and a molecular weight of 657.17 g/mol. Its IUPAC name is (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 118731201
• Molecular Formula: C35H37ClN6O5
• Molecular Weight: 657.17 g/mol
• Exact Mass: 656.25
• IUPAC Name: (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
• SMILES: CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCCC2)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C35H37ClN6O5/c1-3-47-33-22(12-15-28(43)44)11-14-27(39-33)40-34(46)35(16-6-7-17-35)41-32(45)23-10-13-25-26(18-23)42(2)30(29(25)21-8-4-5-9-21)31-37-19-24(36)20-38-31/h10-15,18-21H,3-9,16-17H2,1-2H3,(H,41,45)(H,43,44)(H,39,40,46)/b15-12+
• InChIKey: GSRYYUVSCKMPHW-NTCAYCPXSA-N
• XLogP: 6.52
• TPSA: 148.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.17
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118731201) is (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCCC2)ccc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The InChIKey is GSRYYUVSCKMPHW-NTCAYCPXSA-N. The full InChI is InChI=1S/C35H37ClN6O5/c1-3-47-33-22(12-15-28(43)44)11-14-27(39-33)40-34(46)35(16-6-7-17-35)41-32(45)23-10-13-25-26(18-23)42(2)30(29(25)21-8-4-5-9-21)31-37-19-24(36)20-38-31/h10-15,18-21H,3-9,16-17H2,1-2H3,(H,41,45)(H,43,44)(H,39,40,46)/b15-12+.

What are the key properties of (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

(E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 657.17 g/mol, XLogP of 6.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).