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

C33H35FN6O5 — CID 118731195

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

(E)-3-[5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (PubChem CID 118731195) has the molecular formula C33H35FN6O5 and a molecular weight of 614.68 g/mol. Its IUPAC name is (E)-3-[5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
• PubChem CID: 118731195
• Molecular Formula: C33H35FN6O5
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.27
• IUPAC Name: (E)-3-[5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
• SMILES: CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)cnc1/C=C/C(=O)O
• InChI: InChI=1S/C33H35FN6O5/c1-5-45-31-24(14-15-27(41)42)36-18-26(37-31)38-32(44)33(2,3)39-30(43)20-10-12-22-25(16-20)40(4)29(23-13-11-21(34)17-35-23)28(22)19-8-6-7-9-19/h10-19H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b15-14+
• InChIKey: MALRRDAMYFKKLE-CCEZHUSRSA-N
• XLogP: 5.47
• TPSA: 148.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	5.47
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-[5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (CID 118731195) is (E)-3-[5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)cnc1/C=C/C(=O)O.

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

The InChIKey is MALRRDAMYFKKLE-CCEZHUSRSA-N. The full InChI is InChI=1S/C33H35FN6O5/c1-5-45-31-24(14-15-27(41)42)36-18-26(37-31)38-32(44)33(2,3)39-30(43)20-10-12-22-25(16-20)40(4)29(23-13-11-21(34)17-35-23)28(22)19-8-6-7-9-19/h10-19H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b15-14+.

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

(E)-3-[5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid has a molecular weight of 614.68 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118731195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).