(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid

C36H38N4O4 — CID 71455617

About (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 71455617) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 71455617
• Molecular Formula: C36H38N4O4
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.29
• IUPAC Name: (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
• SMILES: C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc(C)n5)n(C)c4c3)CCC2)cc1)C(=O)O
• InChI: InChI=1S/C36H38N4O4/c1-22(34(42)43)20-24-12-15-27(16-13-24)38-35(44)36(18-7-19-36)39-33(41)26-14-17-28-30(21-26)40(3)32(29-11-6-8-23(2)37-29)31(28)25-9-4-5-10-25/h6,8,11-17,20-21,25H,4-5,7,9-10,18-19H2,1-3H3,(H,38,44)(H,39,41)(H,42,43)/b22-20+
• InChIKey: SFVLWEMOLWCMOJ-LSDHQDQOSA-N
• XLogP: 6.99
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (CID 71455617) is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc(C)n5)n(C)c4c3)CCC2)cc1)C(=O)O.

What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is SFVLWEMOLWCMOJ-LSDHQDQOSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-22(34(42)43)20-24-12-15-27(16-13-24)38-35(44)36(18-7-19-36)39-33(41)26-14-17-28-30(21-26)40(3)32(29-11-6-8-23(2)37-29)31(28)25-9-4-5-10-25/h6,8,11-17,20-21,25H,4-5,7,9-10,18-19H2,1-3H3,(H,38,44)(H,39,41)(H,42,43)/b22-20+.

What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?

(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 590.72 g/mol, XLogP of 6.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 71455617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).