(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid

C37H40N4O6 — CID 118720677

About (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 118720677) has the molecular formula C37H40N4O6 and a molecular weight of 636.75 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
• PubChem CID: 118720677
• Molecular Formula: C37H40N4O6
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.29
• IUPAC Name: (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
• SMILES: COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C37H40N4O6/c1-41-30-22-26(12-15-28(30)33(25-8-3-4-9-25)34(41)29-10-5-6-19-38-29)35(44)40-37(17-7-18-37)36(45)39-27-14-11-24(13-16-32(42)43)31(23-27)47-21-20-46-2/h5-6,10-16,19,22-23,25H,3-4,7-9,17-18,20-21H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b16-13+
• InChIKey: GHGLSKSKIAOTFO-DTQAZKPQSA-N
• XLogP: 6.31
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	6.31
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid (CID 118720677) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid is COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?

The InChIKey is GHGLSKSKIAOTFO-DTQAZKPQSA-N. The full InChI is InChI=1S/C37H40N4O6/c1-41-30-22-26(12-15-28(30)33(25-8-3-4-9-25)34(41)29-10-5-6-19-38-29)35(44)40-37(17-7-18-37)36(45)39-27-14-11-24(13-16-32(42)43)31(23-27)47-21-20-46-2/h5-6,10-16,19,22-23,25H,3-4,7-9,17-18,20-21H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b16-13+.

What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 636.75 g/mol, XLogP of 6.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118720677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).