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

C34H36FN5O5 — CID 118731187

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

(E)-3-[6-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731187) has the molecular formula C34H36FN5O5 and a molecular weight of 613.69 g/mol. Its IUPAC name is (E)-3-[6-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[6-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 118731187
• Molecular Formula: C34H36FN5O5
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.27
• IUPAC Name: (E)-3-[6-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
• SMILES: CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C34H36FN5O5/c1-5-45-32-21(12-17-28(41)42)11-16-27(37-32)38-33(44)34(2,3)39-31(43)22-10-14-24-26(18-22)40(4)30(25-15-13-23(35)19-36-25)29(24)20-8-6-7-9-20/h10-20H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-12+
• InChIKey: HOFWSEVNXPHVMC-SFQUDFHCSA-N
• XLogP: 6.08
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	6.08
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-[6-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118731187) is (E)-3-[6-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[6-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)ccc1/C=C/C(=O)O.

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

The InChIKey is HOFWSEVNXPHVMC-SFQUDFHCSA-N. The full InChI is InChI=1S/C34H36FN5O5/c1-5-45-32-21(12-17-28(41)42)11-16-27(37-32)38-33(44)34(2,3)39-31(43)22-10-14-24-26(18-22)40(4)30(25-15-13-23(35)19-36-25)29(24)20-8-6-7-9-20/h10-20H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-12+.

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

(E)-3-[6-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 613.69 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).